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IBS-ZINC04677844

 MMsINC code: MMs01888518
Type: Neutral
Formula: C15H17N5O3
SMILES:   O=C(N\N=C(\C)/c1ccc([N+](=O)[O-])cc1)c1[nH]nc(c1)C(C)C
InChI:   InChI=1/C15H17N5O3/c1-9(2)13-8-14(18-17-13)15(21)19-16-10(3)11-4-6-12(7-5-11)20(22)23/h4-9H,1-3H3,(H,17,18)(H,19,21)/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.333 g/mol  logS: -3.94043  SlogP: 2.5953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460116  Sterimol/B1: 2.23391  Sterimol/B2: 4.88551  Sterimol/B3: 5.54525
  Sterimol/B4: 6.03014  Sterimol/L: 15.4952 
 
 Surface and Volume Properties
  Accessible surface: 564.223  Positive charged surface: 294.897  Negative charged surface: 269.326  Volume: 290.625
  Hydrophobic surface: 329.685  Hydrophilic surface: 234.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.