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ENAMINE-ZINC00978100

 MMsINC code: MMs01237017
Type: Neutral
Formula: C7H9N2OPS
SMILES:   s1ccnc1NP1(=O)CC=CC1
InChI:   InChI=1/C7H9N2OPS/c10-11(4-1-2-5-11)9-7-8-3-6-12-7/h1-3,6H,4-5H2,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.202 g/mol  logS: -0.74944  SlogP: 1.3327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688662  Sterimol/B1: 2.8347  Sterimol/B2: 3.38911  Sterimol/B3: 3.43848
  Sterimol/B4: 4.38036  Sterimol/L: 12.4867 
 
 Surface and Volume Properties
  Accessible surface: 378.614  Positive charged surface: 213.433  Negative charged surface: 165.181  Volume: 172
  Hydrophobic surface: 280.4  Hydrophilic surface: 98.214
 
 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.