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ENAMINE-ZINC03191050

 MMsINC code: MMs01301195
Type: Neutral
Formula: C14H11N5O2
SMILES:   O=[N+]([O-])c1ccc(-n2nncc2-c2ccc(N)cc2)cc1
InChI:   InChI=1/C14H11N5O2/c15-11-3-1-10(2-4-11)14-9-16-17-18(14)12-5-7-13(8-6-12)19(20)21/h1-9H,15H2

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Potential Energy
Epot(MMFF94)=109.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.275 g/mol  logS: -3.96534  SlogP: 2.4247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614479  Sterimol/B1: 2.1851  Sterimol/B2: 3.68261  Sterimol/B3: 4.48671
  Sterimol/B4: 6.34886  Sterimol/L: 13.2943 
 
 Surface and Volume Properties
  Accessible surface: 476.291  Positive charged surface: 226.075  Negative charged surface: 250.216  Volume: 246.75
  Hydrophobic surface: 275.818  Hydrophilic surface: 200.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.