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NCID-ZINC01654530

 MMsINC code: MMs02293218
Type: Ionized
Formula: C10H18N3O2+
SMILES:   O=C1NC(=O)N(C=C1C)CCC[NH+](C)C
InChI:   InChI=1/C10H17N3O2/c1-8-7-13(6-4-5-12(2)3)10(15)11-9(8)14/h7H,4-6H2,1-3H3,(H,11,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-12.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -0.39928  SlogP: -1.0234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754475  Sterimol/B1: 2.48963  Sterimol/B2: 2.7459  Sterimol/B3: 4.01836
  Sterimol/B4: 5.83924  Sterimol/L: 13.7887 
 
 Surface and Volume Properties
  Accessible surface: 448.554  Positive charged surface: 346.985  Negative charged surface: 101.569  Volume: 216.875
  Hydrophobic surface: 275.599  Hydrophilic surface: 172.955
 
 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:


MMs02293217
NCID-ZINC01654530