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IBS-ZINC00541342

 MMsINC code: MMs01750986
Type: Neutral
Formula: C17H14N6O2
SMILES:   O=[N+]([O-])c1ccc(cc1)C1n2nnnc2NC(=C1)c1ccc(cc1)C
InChI:   InChI=1/C17H14N6O2/c1-11-2-4-12(5-3-11)15-10-16(22-17(18-15)19-20-21-22)13-6-8-14(9-7-13)23(24)25/h2-10,16H,1H3,(H,18,19,21)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.339 g/mol  logS: -5.14783  SlogP: 3.04122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104593  Sterimol/B1: 3.21796  Sterimol/B2: 4.00214  Sterimol/B3: 4.04927
  Sterimol/B4: 7.68395  Sterimol/L: 16.2323 
 
 Surface and Volume Properties
  Accessible surface: 555.7  Positive charged surface: 236.868  Negative charged surface: 285.175  Volume: 298
  Hydrophobic surface: 390.255  Hydrophilic surface: 165.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.