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PUBCHEM-ZINC00669079

 MMsINC code: MMs02724185
Type: Neutral
Formula: C19H18N4O4
SMILES:   O(C)c1ccccc1CNC(=O)c1ccc(cc1)Cn1ncc([N+](=O)[O-])c1
InChI:   InChI=1/C19H18N4O4/c1-27-18-5-3-2-4-16(18)10-20-19(24)15-8-6-14(7-9-15)12-22-13-17(11-21-22)23(25)26/h2-9,11,13H,10,12H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.377 g/mol  logS: -4.23747  SlogP: 3.311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827183  Sterimol/B1: 2.34031  Sterimol/B2: 2.427  Sterimol/B3: 5.29084
  Sterimol/B4: 7.41826  Sterimol/L: 17.2642 
 
 Surface and Volume Properties
  Accessible surface: 646.524  Positive charged surface: 385.357  Negative charged surface: 261.167  Volume: 337.875
  Hydrophobic surface: 479.368  Hydrophilic surface: 167.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.