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KEYORGANICS-ZINC02388261

 MMsINC code: MMs02110130
Type: Neutral
Formula: C9H12N2O2
SMILES:   OC(=O)c1ccc(NCCN)cc1
InChI:   InChI=1/C9H12N2O2/c10-5-6-11-8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6,10H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -0.8421  SlogP: 0.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139475  Sterimol/B1: 2.27623  Sterimol/B2: 2.50658  Sterimol/B3: 2.74963
  Sterimol/B4: 4.88131  Sterimol/L: 13.8421 
 
 Surface and Volume Properties
  Accessible surface: 390.985  Positive charged surface: 264.313  Negative charged surface: 126.672  Volume: 175.25
  Hydrophobic surface: 208.295  Hydrophilic surface: 182.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.