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PUBCHEM-ZINC05536309

 MMsINC code: MMs03301201
Type: Neutral
Formula: C15H17N5O3
SMILES:   O=C(N\N=C\c1ccc([N+](=O)[O-])cc1)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C15H17N5O3/c1-10-14(11(2)18-17-10)7-8-15(21)19-16-9-12-3-5-13(6-4-12)20(22)23/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,21)/b16-9+

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Potential Energy
Epot(MMFF94)=84.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.333 g/mol  logS: -3.33459  SlogP: 2.01761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518459  Sterimol/B1: 2.12567  Sterimol/B2: 3.59673  Sterimol/B3: 4.30209
  Sterimol/B4: 7.21072  Sterimol/L: 19.278 
 
 Surface and Volume Properties
  Accessible surface: 583.221  Positive charged surface: 325.016  Negative charged surface: 258.205  Volume: 292.875
  Hydrophobic surface: 354.242  Hydrophilic surface: 228.979
 
 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.