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ENAMINE-ZINC02654625

 MMsINC code: MMs01277907
Type: Ionized
Formula: C10H19N4O2+
SMILES:   O=C1NC(=O)N(CC[NH+](CC)CC)C(N)=C1
InChI:   InChI=1/C10H18N4O2/c1-3-13(4-2)5-6-14-8(11)7-9(15)12-10(14)16/h7H,3-6,11H2,1-2H3,(H,12,15,16)/p+1

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Potential Energy
Epot(MMFF94)=-15.0449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.288 g/mol  logS: -0.8811  SlogP: -1.737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897028  Sterimol/B1: 2.12104  Sterimol/B2: 3.06031  Sterimol/B3: 3.69515
  Sterimol/B4: 6.5485  Sterimol/L: 13.3201 
 
 Surface and Volume Properties
  Accessible surface: 448.495  Positive charged surface: 319.282  Negative charged surface: 129.214  Volume: 226.625
  Hydrophobic surface: 219.766  Hydrophilic surface: 228.729
 
 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:


MMs01277906
ENAMINE-ZINC02654625