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CHEMBRIDGE-ZINC00470257

 MMsINC code: MMs00626550
Type: Neutral
Formula: C10H13N5O
SMILES:   O=C(Nc1cc2nnn(c2cc1)C)N(C)C
InChI:   InChI=1/C10H13N5O/c1-14(2)10(16)11-7-4-5-9-8(6-7)12-13-15(9)3/h4-6H,1-3H3,(H,11,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.248 g/mol  logS: -0.98799  SlogP: 1.421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167459  Sterimol/B1: 2.4932  Sterimol/B2: 2.49449  Sterimol/B3: 2.86672
  Sterimol/B4: 4.81204  Sterimol/L: 14.3375 
 
 Surface and Volume Properties
  Accessible surface: 429.379  Positive charged surface: 309.537  Negative charged surface: 119.841  Volume: 204.875
  Hydrophobic surface: 331.644  Hydrophilic surface: 97.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.