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PUBCHEM-ZINC01009291

 MMsINC code: MMs02755997
Type: Neutral
Formula: C14H16N4O3
SMILES:   O=C(Nc1cccc(C)c1C)CCn1ncc([N+](=O)[O-])c1
InChI:   InChI=1/C14H16N4O3/c1-10-4-3-5-13(11(10)2)16-14(19)6-7-17-9-12(8-15-17)18(20)21/h3-5,8-9H,6-7H2,1-2H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=68.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.307 g/mol  logS: -3.0179  SlogP: 2.70334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188147  Sterimol/B1: 2.96028  Sterimol/B2: 3.2196  Sterimol/B3: 3.22104
  Sterimol/B4: 5.57231  Sterimol/L: 18.1129 
 
 Surface and Volume Properties
  Accessible surface: 529.321  Positive charged surface: 305.231  Negative charged surface: 224.09  Volume: 266.75
  Hydrophobic surface: 381.344  Hydrophilic surface: 147.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.