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PUBCHEM-ZINC05835589

 MMsINC code: MMs03407839
Type: Neutral
Formula: C8H12N2O2
SMILES:   OC(=O)CCN1C=CC=CC1N
InChI:   InChI=1/C8H12N2O2/c9-7-3-1-2-5-10(7)6-4-8(11)12/h1-3,5,7H,4,6,9H2,(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.03433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: 0.13449  SlogP: 0.1314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126761  Sterimol/B1: 2.69289  Sterimol/B2: 3.35826  Sterimol/B3: 3.51803
  Sterimol/B4: 4.28083  Sterimol/L: 12.2112 
 
 Surface and Volume Properties
  Accessible surface: 364.006  Positive charged surface: 243.57  Negative charged surface: 120.436  Volume: 164.125
  Hydrophobic surface: 194.761  Hydrophilic surface: 169.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.