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NCID-ZINC01722932

 MMsINC code: MMs02347280
Type: Ionized
Formula: C9H16N3O2+
SMILES:   O=C1NC(=O)NC=C1C[NH2+]CCCC
InChI:   InChI=1/C9H15N3O2/c1-2-3-4-10-5-7-6-11-9(14)12-8(7)13/h6,10H,2-5H2,1H3,(H2,11,12,13,14)/p+1

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Potential Energy
Epot(MMFF94)=-38.0444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -1.20939  SlogP: -0.9268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381246  Sterimol/B1: 2.57825  Sterimol/B2: 3.15126  Sterimol/B3: 3.32607
  Sterimol/B4: 4.35522  Sterimol/L: 15.1206 
 
 Surface and Volume Properties
  Accessible surface: 430.547  Positive charged surface: 308.943  Negative charged surface: 121.604  Volume: 195.25
  Hydrophobic surface: 233.591  Hydrophilic surface: 196.956
 
 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:


MMs02347279
NCID-ZINC01722932