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PUBCHEM-ZINC05421693

 MMsINC code: MMs03264431
Type: Neutral
Formula: C16H15N5O3
SMILES:   o1nc2c(n1)ccc(N1CCN(CC1)c1ccccc1)c2[N+](=O)[O-]
InChI:   InChI=1/C16H15N5O3/c22-21(23)16-14(7-6-13-15(16)18-24-17-13)20-10-8-19(9-11-20)12-4-2-1-3-5-12/h1-7H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=237.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.328 g/mol  logS: -4.42776  SlogP: 2.4576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848145  Sterimol/B1: 3.59408  Sterimol/B2: 3.98991  Sterimol/B3: 4.214
  Sterimol/B4: 4.61247  Sterimol/L: 16.8202 
 
 Surface and Volume Properties
  Accessible surface: 525.414  Positive charged surface: 283.438  Negative charged surface: 241.975  Volume: 284.5
  Hydrophobic surface: 331.55  Hydrophilic surface: 193.864
 
 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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Ions/Tautomers related molecules: no related molecules available.