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PUBCHEM-ZINC00536503

 MMsINC code: MMs02700490
Type: Neutral
Formula: C10H11N5O
SMILES:   O=C(Nn1c(nnc1C)C)c1cccnc1
InChI:   InChI=1/C10H11N5O/c1-7-12-13-8(2)15(7)14-10(16)9-4-3-5-11-6-9/h3-6H,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.232 g/mol  logS: -0.65622  SlogP: 0.67384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108131  Sterimol/B1: 1.969  Sterimol/B2: 3.20049  Sterimol/B3: 3.57643
  Sterimol/B4: 7.12896  Sterimol/L: 12.7336 
 
 Surface and Volume Properties
  Accessible surface: 423.834  Positive charged surface: 258.894  Negative charged surface: 164.94  Volume: 204.125
  Hydrophobic surface: 329.329  Hydrophilic surface: 94.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.