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MAYBRIDGE-ZINC00089329

 MMsINC code: MMs02129940
Type: Ionized
Formula: C10H16N5+
SMILES:   [NH2+]=C(NC(Nc1cccc(C)c1C)=N)N
InChI:   InChI=1/C10H15N5/c1-6-4-3-5-8(7(6)2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-82.9498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.273 g/mol  logS: -2.77423  SlogP: -0.68649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736818  Sterimol/B1: 2.2875  Sterimol/B2: 2.87779  Sterimol/B3: 3.18552
  Sterimol/B4: 6.19362  Sterimol/L: 13.3912 
 
 Surface and Volume Properties
  Accessible surface: 433.923  Positive charged surface: 305.027  Negative charged surface: 128.895  Volume: 210.25
  Hydrophobic surface: 243.826  Hydrophilic surface: 190.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs02129938
MAYBRIDGE-ZINC00089329