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ENAMINE-ZINC04578536

 MMsINC code: MMs01548453
Type: Neutral
Formula: C20H11N3O2
SMILES:   O=[N+]([O-])c1cc2nc3c4c(c5c(c3nc2cc1)cccc5)cccc4
InChI:   InChI=1/C20H11N3O2/c24-23(25)12-9-10-17-18(11-12)22-20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(20)21-17/h1-11H

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Potential Energy
Epot(MMFF94)=134.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.327 g/mol  logS: -7.04555  SlogP: 4.9976  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.73511e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10083  Sterimol/B3: 3.35827
  Sterimol/B4: 8.76451  Sterimol/L: 15.2679 
 
 Surface and Volume Properties
  Accessible surface: 529.686  Positive charged surface: 227.648  Negative charged surface: 279.895  Volume: 294.625
  Hydrophobic surface: 407.58  Hydrophilic surface: 122.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.