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ENAMINE-ZINC03198693

 MMsINC code: MMs01303622
Type: Neutral
Formula: C10H9N3O
SMILES:   O=C1N=C2N(CCC2)c2ncccc12
InChI:   InChI=1/C10H9N3O/c14-10-7-3-1-5-11-9(7)13-6-2-4-8(13)12-10/h1,3,5H,2,4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.202 g/mol  logS: -1.37111  SlogP: 1.2341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03601  Sterimol/B1: 2.67299  Sterimol/B2: 2.81133  Sterimol/B3: 3.58348
  Sterimol/B4: 5.44017  Sterimol/L: 11.3246 
 
 Surface and Volume Properties
  Accessible surface: 365.482  Positive charged surface: 253.06  Negative charged surface: 112.422  Volume: 171.875
  Hydrophobic surface: 267.454  Hydrophilic surface: 98.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.