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NCID-ZINC04809156

 MMsINC code: MMs02409249
Type: Neutral
Formula: C5H6N4O2
SMILES:   O=C(NO)c1nccnc1N
InChI:   InChI=1/C5H6N4O2/c6-4-3(5(10)9-11)7-1-2-8-4/h1-2,11H,(H2,6,8)(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.129 g/mol  logS: 0.89083  SlogP: -0.8222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00079109  Sterimol/B1: 2.10114  Sterimol/B2: 2.13392  Sterimol/B3: 2.52975
  Sterimol/B4: 5.93636  Sterimol/L: 10.7953 
 
 Surface and Volume Properties
  Accessible surface: 313.853  Positive charged surface: 229.168  Negative charged surface: 84.6851  Volume: 127.625
  Hydrophobic surface: 96.1734  Hydrophilic surface: 217.6796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.