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IBS-ZINC02139240

 MMsINC code: MMs01794527
Type: Ionized
Formula: C10H18N3O2+
SMILES:   O=C1NC(=O)N(C=C1)CCC[NH2+]CCC
InChI:   InChI=1/C10H17N3O2/c1-2-5-11-6-3-7-13-8-4-9(14)12-10(13)15/h4,8,11H,2-3,5-7H2,1H3,(H,12,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-22.3392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -0.78036  SlogP: -0.5846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534251  Sterimol/B1: 2.80203  Sterimol/B2: 3.61456  Sterimol/B3: 3.7107
  Sterimol/B4: 3.90108  Sterimol/L: 16.2951 
 
 Surface and Volume Properties
  Accessible surface: 465.844  Positive charged surface: 332.277  Negative charged surface: 133.567  Volume: 215.75
  Hydrophobic surface: 284.302  Hydrophilic surface: 181.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01794526
IBS-ZINC02139240