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PUBCHEM-ZINC05764931

 MMsINC code: MMs03378454
Type: Neutral
Formula: C12H20N3O2+
SMILES:   O(Cn1cc[n+](C)c1\C=N\O)C1CCCCC1
InChI:   InChI=1/C12H19N3O2/c1-14-7-8-15(12(14)9-13-16)10-17-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=54.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.311 g/mol  logS: -0.72516  SlogP: 2.0531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562283  Sterimol/B1: 3.16733  Sterimol/B2: 3.55104  Sterimol/B3: 3.71857
  Sterimol/B4: 5.76492  Sterimol/L: 14.4854 
 
 Surface and Volume Properties
  Accessible surface: 484.622  Positive charged surface: 418.363  Negative charged surface: 66.2596  Volume: 242.75
  Hydrophobic surface: 323.196  Hydrophilic surface: 161.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.