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ASINEX-ZINC00216970

 MMsINC code: MMs00093661
Type: Ionized
Formula: C9H15N4O2+
SMILES:   O=C1NC(=O)NC=C1N1CC[NH+](CC1)C
InChI:   InChI=1/C9H14N4O2/c1-12-2-4-13(5-3-12)7-6-10-9(15)11-8(7)14/h6H,2-5H2,1H3,(H2,10,11,14,15)/p+1

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Potential Energy
Epot(MMFF94)=47.5907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.245 g/mol  logS: -0.39883  SlogP: -2.5025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721907  Sterimol/B1: 2.61863  Sterimol/B2: 3.45021  Sterimol/B3: 3.96466
  Sterimol/B4: 4.11961  Sterimol/L: 13.4629 
 
 Surface and Volume Properties
  Accessible surface: 404.71  Positive charged surface: 320.365  Negative charged surface: 84.3446  Volume: 199.75
  Hydrophobic surface: 199.375  Hydrophilic surface: 205.335
 
 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:


MMs00093660
ASINEX-ZINC00216970