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CHEMSTAR-ZINC00406642

 MMsINC code: MMs01075043
Type: Neutral
Formula: C9H12N2O2
SMILES:   OC(=O)c1cc(N)c(NCC)cc1
InChI:   InChI=1/C9H12N2O2/c1-2-11-8-4-3-6(9(12)13)5-7(8)10/h3-5,11H,2,10H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -1.19883  SlogP: 1.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151429  Sterimol/B1: 2.37634  Sterimol/B2: 2.37803  Sterimol/B3: 3.27834
  Sterimol/B4: 5.11416  Sterimol/L: 12.8809 
 
 Surface and Volume Properties
  Accessible surface: 381.23  Positive charged surface: 256.161  Negative charged surface: 125.069  Volume: 176.75
  Hydrophobic surface: 193.715  Hydrophilic surface: 187.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01075044
CHEMSTAR-ZINC00406642