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ENAMINE-ZINC03410533

 MMsINC code: MMs01425425
Type: Neutral
Formula: C14H12N3O3-
SMILES:   O(C)c1cc(ccc1)-c1nn(cc1C(=O)[O-])CCC#N
InChI:   InChI=1/C14H13N3O3/c1-20-11-5-2-4-10(8-11)13-12(14(18)19)9-17(16-13)7-3-6-15/h2,4-5,8-9H,3,7H2,1H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=36.7315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.268 g/mol  logS: -2.64963  SlogP: 1.10228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743342  Sterimol/B1: 2.15195  Sterimol/B2: 3.29912  Sterimol/B3: 4.12756
  Sterimol/B4: 7.80781  Sterimol/L: 14.8496 
 
 Surface and Volume Properties
  Accessible surface: 503.273  Positive charged surface: 305.051  Negative charged surface: 198.222  Volume: 252.5
  Hydrophobic surface: 302.329  Hydrophilic surface: 200.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01425426
ENAMINE-ZINC03410533