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PUBCHEM-ZINC04830491

 MMsINC code: MMs03176689
Type: Neutral
Formula: C15H18N4O6
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(O)C1n1c2ncnc(N)c2cc1
InChI:   InChI=1/C15H18N4O6/c1-7(20)23-5-10-12(24-8(2)21)11(22)15(25-10)19-4-3-9-13(16)17-6-18-14(9)19/h3-4,6,10-12,15,22H,5H2,1-2H3,(H2,16,17,18)/t10-,11+,12+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.331 g/mol  logS: -2.54158  SlogP: -0.1379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132399  Sterimol/B1: 2.1005  Sterimol/B2: 3.95399  Sterimol/B3: 4.28184
  Sterimol/B4: 9.80724  Sterimol/L: 15.8904 
 
 Surface and Volume Properties
  Accessible surface: 595.259  Positive charged surface: 398.678  Negative charged surface: 192.356  Volume: 304.125
  Hydrophobic surface: 340.407  Hydrophilic surface: 254.852
 
 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.