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ANALYTICONDISCOVERY-ZINC02243505

 MMsINC code: MMs00025875
Type: Ionized
Formula: C5H12N3O+
SMILES:   O=C(N)C1NCC[NH2+]C1
InChI:   InChI=1/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=42.0124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.171 g/mol  logS: 0.47257  SlogP: -2.9931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140557  Sterimol/B1: 2.57691  Sterimol/B2: 3.27884  Sterimol/B3: 3.51266
  Sterimol/B4: 4.14334  Sterimol/L: 9.86104 
 
 Surface and Volume Properties
  Accessible surface: 307.016  Positive charged surface: 263.95  Negative charged surface: 43.0663  Volume: 129.125
  Hydrophobic surface: 132.717  Hydrophilic surface: 174.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00025874
ANALYTICONDISCOVERY-ZINC02243505