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SIAL-ZINC04507540

 MMsINC code: MMs03916196
Type: Neutral
Formula: C6H15N3O2
SMILES:   O=C(NO)C(N)CCCCN
InChI:   InChI=1/C6H15N3O2/c7-4-2-1-3-5(8)6(10)9-11/h5,11H,1-4,7-8H2,(H,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=45.9306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.205 g/mol  logS: 0.33948  SlogP: -1.0519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720368  Sterimol/B1: 2.55947  Sterimol/B2: 3.21455  Sterimol/B3: 3.73412
  Sterimol/B4: 3.86164  Sterimol/L: 13.1218 
 
 Surface and Volume Properties
  Accessible surface: 380.18  Positive charged surface: 283.112  Negative charged surface: 97.0679  Volume: 158.25
  Hydrophobic surface: 139.575  Hydrophilic surface: 240.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03916197
SIAL-ZINC04507540