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NCID-ZINC05064507

 MMsINC code: MMs02435874
Type: Ionized
Formula: C9H16N3O2+
SMILES:   O=C1NC(=O)NC=C1C[NH+](CC)CC
InChI:   InChI=1/C9H15N3O2/c1-3-12(4-2)6-7-5-10-9(14)11-8(7)13/h5H,3-4,6H2,1-2H3,(H2,10,11,13,14)/p+1

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Potential Energy
Epot(MMFF94)=-29.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -0.95056  SlogP: -1.3656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227778  Sterimol/B1: 2.28652  Sterimol/B2: 2.97923  Sterimol/B3: 4.52898
  Sterimol/B4: 6.588  Sterimol/L: 11.8841 
 
 Surface and Volume Properties
  Accessible surface: 402.013  Positive charged surface: 287.116  Negative charged surface: 114.896  Volume: 196.375
  Hydrophobic surface: 208.194  Hydrophilic surface: 193.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02435873
NCID-ZINC05064507