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PUBCHEM-ZINC05318258

 MMsINC code: MMs03238989
Type: Neutral
Formula: C15H23N7O3
SMILES:   O1C(CN(C\C=C\CN)C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C15H23N7O3/c1-21(5-3-2-4-16)6-9-11(23)12(24)15(25-9)22-8-20-10-13(17)18-7-19-14(10)22/h2-3,7-9,11-12,15,23-24H,4-6,16H2,1H3,(H2,17,18,19)/b3-2+/t9-,11-,12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.395 g/mol  logS: -1.26029  SlogP: -1.4301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608788  Sterimol/B1: 2.89803  Sterimol/B2: 4.64258  Sterimol/B3: 4.86512
  Sterimol/B4: 6.03863  Sterimol/L: 17.8652 
 
 Surface and Volume Properties
  Accessible surface: 621.069  Positive charged surface: 511.004  Negative charged surface: 110.064  Volume: 325.625
  Hydrophobic surface: 283.235  Hydrophilic surface: 337.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03238990
PUBCHEM-ZINC05318258