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NCID-ZINC01582615

 MMsINC code: MMs02239649
Type: Neutral
Formula: C16H12N4O3
SMILES:   O=C1N(N=[N+]([O-])N2Cc3c(C2)cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C16H12N4O3/c21-15-13-7-3-4-8-14(13)16(22)19(15)17-20(23)18-9-11-5-1-2-6-12(11)10-18/h1-8H,9-10H2/b20-17-

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Potential Energy
Epot(MMFF94)=103.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.297 g/mol  logS: -4.08253  SlogP: 2.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514059  Sterimol/B1: 3.36444  Sterimol/B2: 3.84697  Sterimol/B3: 4.21446
  Sterimol/B4: 4.45692  Sterimol/L: 17.7446 
 
 Surface and Volume Properties
  Accessible surface: 540.989  Positive charged surface: 289.316  Negative charged surface: 251.674  Volume: 272.625
  Hydrophobic surface: 404.962  Hydrophilic surface: 136.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.