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CHEMBRIDGE-ZINC00444858

 MMsINC code: MMs00617191
Type: Neutral
Formula: C17H15N3O4
SMILES:   o1nc(nc1COc1ccc(cc1C)C)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H15N3O4/c1-11-3-8-15(12(2)9-11)23-10-16-18-17(19-24-16)13-4-6-14(7-5-13)20(21)22/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -6.42663  SlogP: 4.10704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508877  Sterimol/B1: 3.18166  Sterimol/B2: 3.55647  Sterimol/B3: 4.60962
  Sterimol/B4: 4.75025  Sterimol/L: 19.7436 
 
 Surface and Volume Properties
  Accessible surface: 585.533  Positive charged surface: 295.122  Negative charged surface: 290.41  Volume: 296
  Hydrophobic surface: 445.288  Hydrophilic surface: 140.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.