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IBS-ZINC04812366

 MMsINC code: MMs01895949
Type: Ionized
Formula: C10H18N3O2+
SMILES:   O=C1NC(=O)NC12CC([NH+](CC2C)C)C
InChI:   InChI=1/C10H17N3O2/c1-6-5-13(3)7(2)4-10(6)8(14)11-9(15)12-10/h6-7H,4-5H2,1-3H3,(H2,11,12,14,15)/p+1/t6-,7+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=1.80947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -1.09534  SlogP: -1.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201163  Sterimol/B1: 2.52179  Sterimol/B2: 3.80159  Sterimol/B3: 4.07122
  Sterimol/B4: 6.45763  Sterimol/L: 10.8203 
 
 Surface and Volume Properties
  Accessible surface: 402.954  Positive charged surface: 293.288  Negative charged surface: 109.667  Volume: 209.875
  Hydrophobic surface: 202.083  Hydrophilic surface: 200.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs01895948
IBS-ZINC04812366