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ENAMINE-ZINC00170346

 MMsINC code: MMs01226090
Type: Neutral
Formula: C16H13N3O2
SMILES:   Oc1cc2c(cc1C(=O)N\N=C\c1[nH]ccc1)cccc2
InChI:   InChI=1/C16H13N3O2/c20-15-9-12-5-2-1-4-11(12)8-14(15)16(21)19-18-10-13-6-3-7-17-13/h1-10,17,20H,(H,19,21)/b18-10+

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Potential Energy
Epot(MMFF94)=83.9956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -3.65022  SlogP: 2.6374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00097222  Sterimol/B1: 2.09765  Sterimol/B2: 2.22514  Sterimol/B3: 2.48699
  Sterimol/B4: 7.14434  Sterimol/L: 17.8072 
 
 Surface and Volume Properties
  Accessible surface: 530.541  Positive charged surface: 287.344  Negative charged surface: 232.126  Volume: 264
  Hydrophobic surface: 359.692  Hydrophilic surface: 170.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.