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ENAMINE-ZINC05267878

 MMsINC code: MMs01606008
Type: Tautomer
Formula: C15H14N4O3
SMILES:   O(Cc1nc2n(C=C(C=C2)C)c1)c1ccc(nc1[N+](=O)[O-])C
InChI:   InChI=1/C15H14N4O3/c1-10-3-6-14-17-12(8-18(14)7-10)9-22-13-5-4-11(2)16-15(13)19(20)21/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.302 g/mol  logS: -2.76061  SlogP: 3.22772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00651903  Sterimol/B1: 2.37589  Sterimol/B2: 2.51314  Sterimol/B3: 4.00433
  Sterimol/B4: 5.71705  Sterimol/L: 17.6057 
 
 Surface and Volume Properties
  Accessible surface: 528.864  Positive charged surface: 288.076  Negative charged surface: 240.789  Volume: 269
  Hydrophobic surface: 399.037  Hydrophilic surface: 129.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01606007
ENAMINE-ZINC05267878