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IBS-ZINC02441074

 MMsINC code: MMs01865479
Type: Neutral
Formula: C10H17N3O2
SMILES:   O=C1NCCNC1CC(=O)N1CCCC1
InChI:   InChI=1/C10H17N3O2/c14-9(13-5-1-2-6-13)7-8-10(15)12-4-3-11-8/h8,11H,1-7H2,(H,12,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=49.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -0.17977  SlogP: -0.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696654  Sterimol/B1: 2.51613  Sterimol/B2: 3.28837  Sterimol/B3: 3.98572
  Sterimol/B4: 4.37811  Sterimol/L: 13.4156 
 
 Surface and Volume Properties
  Accessible surface: 426.076  Positive charged surface: 348.284  Negative charged surface: 77.7921  Volume: 205.5
  Hydrophobic surface: 310.732  Hydrophilic surface: 115.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.