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PUBCHEM-ZINC05011498

 MMsINC code: MMs03189211
Type: Neutral
Formula: C11H15N5O3
SMILES:   O1C(C)C(O)C(n2c3ncnc(N)c3nc2)C1OC
InChI:   InChI=1/C11H15N5O3/c1-5-8(17)7(11(18-2)19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,1-2H3,(H2,12,13,14)/t5-,7+,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.273 g/mol  logS: -1.83761  SlogP: -0.2028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204911  Sterimol/B1: 2.45956  Sterimol/B2: 2.92766  Sterimol/B3: 5.54205
  Sterimol/B4: 7.00127  Sterimol/L: 13.0325 
 
 Surface and Volume Properties
  Accessible surface: 472.245  Positive charged surface: 374.774  Negative charged surface: 97.4717  Volume: 236.75
  Hydrophobic surface: 238.154  Hydrophilic surface: 234.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.