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NCID-ZINC01610010

 MMsINC code: MMs02260934
Type: Neutral
Formula: C8H9N3O
SMILES:   O=C1NC(=Nc2[nH]cc(c12)C)C
InChI:   InChI=1/C8H9N3O/c1-4-3-9-7-6(4)8(12)11-5(2)10-7/h3H,1-2H3,(H2,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.18 g/mol  logS: -1.11376  SlogP: 1.11642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227718  Sterimol/B1: 2.10082  Sterimol/B2: 2.51188  Sterimol/B3: 3.25014
  Sterimol/B4: 5.23284  Sterimol/L: 11.0574 
 
 Surface and Volume Properties
  Accessible surface: 346.183  Positive charged surface: 207.463  Negative charged surface: 138.72  Volume: 152
  Hydrophobic surface: 208.431  Hydrophilic surface: 137.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.