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ENAMINE-ZINC05827806

 MMsINC code: MMs01641750
Type: Neutral
Formula: C16H17N7O2
SMILES:   O=[N+]([O-])c1cc(C#N)c(NCCCCCc2n[nH]c(N)c2C#N)cc1
InChI:   InChI=1/C16H17N7O2/c17-9-11-8-12(23(24)25)5-6-14(11)20-7-3-1-2-4-15-13(10-18)16(19)22-21-15/h5-6,8,20H,1-4,7H2,(H3,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.359 g/mol  logS: -3.72921  SlogP: 2.46834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332529  Sterimol/B1: 2.52506  Sterimol/B2: 3.69158  Sterimol/B3: 4.88478
  Sterimol/B4: 7.09825  Sterimol/L: 20.5544 
 
 Surface and Volume Properties
  Accessible surface: 623.264  Positive charged surface: 344.037  Negative charged surface: 279.227  Volume: 312.875
  Hydrophobic surface: 276.066  Hydrophilic surface: 347.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.