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NCID-ZINC04974634

 MMsINC code: MMs02422665
Type: Neutral
Formula: C13H11N3O2
SMILES:   OC(=O)c1ccccc1\C=N/N=C\1/NC=CC=C/1
InChI:   InChI=1/C13H11N3O2/c17-13(18)11-6-2-1-5-10(11)9-15-16-12-7-3-4-8-14-12/h1-9H,(H,14,16)(H,17,18)/b15-9-

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Potential Energy
Epot(MMFF94)=86.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -2.76165  SlogP: 1.7903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184286  Sterimol/B1: 2.21827  Sterimol/B2: 2.45045  Sterimol/B3: 3.10089
  Sterimol/B4: 6.53422  Sterimol/L: 14.3708 
 
 Surface and Volume Properties
  Accessible surface: 447.965  Positive charged surface: 263.739  Negative charged surface: 184.226  Volume: 225.375
  Hydrophobic surface: 303.461  Hydrophilic surface: 144.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02422666
NCID-ZINC04974634