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IBS-ZINC04812073

 MMsINC code: MMs01895649
Type: Ionized
Formula: C10H17N4O3+
SMILES:   O=C\1N(C)C(=O)NC(=O)/C/1=C/NCC[NH+](C)C
InChI:   InChI=1/C10H16N4O3/c1-13(2)5-4-11-6-7-8(15)12-10(17)14(3)9(7)16/h6,11H,4-5H2,1-3H3,(H,12,15,17)/p+1/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.78894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.271 g/mol  logS: -0.3444  SlogP: -2.6874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266522  Sterimol/B1: 2.70343  Sterimol/B2: 2.84166  Sterimol/B3: 3.37036
  Sterimol/B4: 5.177  Sterimol/L: 15.4323 
 
 Surface and Volume Properties
  Accessible surface: 477.854  Positive charged surface: 378.688  Negative charged surface: 99.1661  Volume: 230
  Hydrophobic surface: 258.056  Hydrophilic surface: 219.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs01895647
IBS-ZINC04812073