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NCID-ZINC01766426

 MMsINC code: MMs02369867
Type: Neutral
Formula: C10H16N2O2
SMILES:   OC(=O)C(N)CCC1C=CC(N)C=C1
InChI:   InChI=1/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/t7-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=22.9548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.25 g/mol  logS: -0.60305  SlogP: 0.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116149  Sterimol/B1: 2.54227  Sterimol/B2: 3.40704  Sterimol/B3: 3.6516
  Sterimol/B4: 5.01644  Sterimol/L: 13.3431 
 
 Surface and Volume Properties
  Accessible surface: 416.234  Positive charged surface: 292.86  Negative charged surface: 123.374  Volume: 197.125
  Hydrophobic surface: 162.936  Hydrophilic surface: 253.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02369868
NCID-ZINC01766426