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NCID-ZINC04430691

 MMsINC code: MMs02388359
Type: Neutral
Formula: C5H6N6O
SMILES:   O(C)c1nc(nc2n[nH]nc12)N
InChI:   InChI=1/C5H6N6O/c1-12-4-2-3(10-11-9-2)7-5(6)8-4/h1H3,(H3,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.144 g/mol  logS: -1.50828  SlogP: -0.6613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189587  Sterimol/B1: 2.37435  Sterimol/B2: 2.37478  Sterimol/B3: 2.4746
  Sterimol/B4: 6.6673  Sterimol/L: 9.81751 
 
 Surface and Volume Properties
  Accessible surface: 333.046  Positive charged surface: 244.858  Negative charged surface: 88.1886  Volume: 137.125
  Hydrophobic surface: 90.7494  Hydrophilic surface: 242.2966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.