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ALFAAESAR-ZINC01562226

MMsINC code: MMs00021301

Type: Neutral
Formula: C7H8N2O
SMILES:   O=C(N)c1cc(cnc1)C
InChI:   InChI=1/C7H8N2O/c1-5-2-6(7(8)10)4-9-3-5/h2-4H,1H3,(H2,8,10)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.154 g/mol  logS: -0.53933  SlogP: 0.48892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154705  Sterimol/B1: 2.1016  Sterimol/B2: 2.51201  Sterimol/B3: 3.17526
  Sterimol/B4: 4.50413  Sterimol/L: 10.5251 
 
 Surface and Volume Properties
  Accessible surface: 311.741  Positive charged surface: 212.401  Negative charged surface: 99.3399  Volume: 131.875
  Hydrophobic surface: 193.178  Hydrophilic surface: 118.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.