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ENAMINE-ZINC07026650

 MMsINC code: MMs01721025
Type: Neutral
Formula: C14H12N3O3+
SMILES:   O1C=C(C=CC1=O)C(=O)NCc1[nH+]c2n(c1)C=CC=C2
InChI:   InChI=1/C14H11N3O3/c18-13-5-4-10(9-20-13)14(19)15-7-11-8-17-6-2-1-3-12(17)16-11/h1-6,8-9H,7H2,(H,15,19)/p+1

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Potential Energy
Epot(MMFF94)=44.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.268 g/mol  logS: -2.55558  SlogP: 0.6792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766409  Sterimol/B1: 2.95115  Sterimol/B2: 3.67164  Sterimol/B3: 4.32451
  Sterimol/B4: 4.82529  Sterimol/L: 16.2128 
 
 Surface and Volume Properties
  Accessible surface: 491.291  Positive charged surface: 308.925  Negative charged surface: 182.366  Volume: 249.75
  Hydrophobic surface: 301.158  Hydrophilic surface: 190.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01721026
ENAMINE-ZINC07026650