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PUBCHEM-ZINC05117746

 MMsINC code: MMs03205307
Type: Neutral
Formula: C12H16N4O4
SMILES:   OC1C(O)C(n2c3NC=NCC(O)c3nc2)C=C1CO
InChI:   InChI=1/C12H16N4O4/c17-3-6-1-7(11(20)10(6)19)16-5-15-9-8(18)2-13-4-14-12(9)16/h1,4-5,7-8,10-11,17-20H,2-3H2,(H,13,14)/t7-,8+,10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.284 g/mol  logS: -0.51692  SlogP: -1.2435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132816  Sterimol/B1: 2.646  Sterimol/B2: 3.3686  Sterimol/B3: 4.80199
  Sterimol/B4: 4.99433  Sterimol/L: 13.4807 
 
 Surface and Volume Properties
  Accessible surface: 485.67  Positive charged surface: 384.407  Negative charged surface: 101.262  Volume: 246.75
  Hydrophobic surface: 215.281  Hydrophilic surface: 270.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.