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PUBCHEM-ZINC05093096

 MMsINC code: MMs03198816
Type: Neutral
Formula: C15H18N4O4
SMILES:   Oc1[nH]c2c(cc([N+](=O)[O-])cc2)c1N=NC(=O)CCCCCC
InChI:   InChI=1/C15H18N4O4/c1-2-3-4-5-6-13(20)17-18-14-11-9-10(19(22)23)7-8-12(11)16-15(14)21/h7-9,16,21H,2-6H2,1H3/b18-17+

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Potential Energy
Epot(MMFF94)=74.3803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.333 g/mol  logS: -5.14058  SlogP: 4.3624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00893971  Sterimol/B1: 2.39258  Sterimol/B2: 2.44214  Sterimol/B3: 4.78191
  Sterimol/B4: 5.5125  Sterimol/L: 20.0717 
 
 Surface and Volume Properties
  Accessible surface: 596.829  Positive charged surface: 344.201  Negative charged surface: 247.064  Volume: 292
  Hydrophobic surface: 381.961  Hydrophilic surface: 214.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.