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MAYBRIDGE-ZINC00116104

 MMsINC code: MMs02134286
Type: Neutral
Formula: C14H11N5O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1nnnn1Cc1ccccc1
InChI:   InChI=1/C14H11N5O2/c20-19(21)13-8-6-12(7-9-13)14-15-16-17-18(14)10-11-4-2-1-3-5-11/h1-9H,10H2

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Potential Energy
Epot(MMFF94)=90.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.275 g/mol  logS: -4.47326  SlogP: 2.563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650431  Sterimol/B1: 3.54589  Sterimol/B2: 3.81153  Sterimol/B3: 3.90998
  Sterimol/B4: 5.54311  Sterimol/L: 16.1741 
 
 Surface and Volume Properties
  Accessible surface: 489.144  Positive charged surface: 203.317  Negative charged surface: 252.365  Volume: 250.25
  Hydrophobic surface: 368.922  Hydrophilic surface: 120.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.