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CHEMSTAR-ZINC04015195

 MMsINC code: MMs01086759
Type: Neutral
Formula: C14H13N5O2
SMILES:   O=[N+]([O-])c1cc(NCn2nnc3cc(ccc23)C)ccc1
InChI:   InChI=1/C14H13N5O2/c1-10-5-6-14-13(7-10)16-17-18(14)9-15-11-3-2-4-12(8-11)19(20)21/h2-8,15H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -3.61112  SlogP: 2.98392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758222  Sterimol/B1: 3.00384  Sterimol/B2: 3.46563  Sterimol/B3: 4.44748
  Sterimol/B4: 5.03688  Sterimol/L: 16.4179 
 
 Surface and Volume Properties
  Accessible surface: 515.191  Positive charged surface: 237.882  Negative charged surface: 277.309  Volume: 256.125
  Hydrophobic surface: 349.79  Hydrophilic surface: 165.401
 
 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.