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AURORAFEINCHEMIE-ZINC03957203

 MMsINC code: MMs00458875
Type: Neutral
Formula: C9H9N2P
SMILES:   p1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C9H9N2P/c1-8-7-12-11(10-8)9-5-3-2-4-6-9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.159 g/mol  logS: -1.48143  SlogP: 2.76082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00818643  Sterimol/B1: 2.10213  Sterimol/B2: 2.51219  Sterimol/B3: 2.98939
  Sterimol/B4: 4.83853  Sterimol/L: 12.4539 
 
 Surface and Volume Properties
  Accessible surface: 377.428  Positive charged surface: 227.033  Negative charged surface: 150.395  Volume: 174.375
  Hydrophobic surface: 302.151  Hydrophilic surface: 75.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.