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IFLAB-ZINC04331247

 MMsINC code: MMs02042672
Type: Neutral
Formula: C18H19N7O3
SMILES:   Oc1ccc(N2CCN(CC2)c2nc(nc(c2)C)-n2ncc([N+](=O)[O-])c2)cc1
InChI:   InChI=1/C18H19N7O3/c1-13-10-17(21-18(20-13)24-12-15(11-19-24)25(27)28)23-8-6-22(7-9-23)14-2-4-16(26)5-3-14/h2-5,10-12,26H,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.396 g/mol  logS: -3.89432  SlogP: 1.91112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303313  Sterimol/B1: 2.20783  Sterimol/B2: 2.75759  Sterimol/B3: 3.74349
  Sterimol/B4: 9.3901  Sterimol/L: 20.0234 
 
 Surface and Volume Properties
  Accessible surface: 638.643  Positive charged surface: 401.104  Negative charged surface: 237.54  Volume: 340
  Hydrophobic surface: 420.235  Hydrophilic surface: 218.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.