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CHEMBRIDGE-ZINC04486530

 MMsINC code: MMs00770291
Type: Neutral
Formula: C13H18N4O3
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1)N1CCN(CC1)CC
InChI:   InChI=1/C13H18N4O3/c1-2-15-6-8-16(9-7-15)13(18)14-11-4-3-5-12(10-11)17(19)20/h3-5,10H,2,6-9H2,1H3,(H,14,18)

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Potential Energy
Epot(MMFF94)=69.1542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.312 g/mol  logS: -2.48637  SlogP: 1.7642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463088  Sterimol/B1: 2.71038  Sterimol/B2: 3.29763  Sterimol/B3: 4.17505
  Sterimol/B4: 5.24533  Sterimol/L: 16.8281 
 
 Surface and Volume Properties
  Accessible surface: 514.937  Positive charged surface: 330.625  Negative charged surface: 184.312  Volume: 261.375
  Hydrophobic surface: 374.962  Hydrophilic surface: 139.975
 
 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


MMs00770292
CHEMBRIDGE-ZINC04486530