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ASINEX-ZINC00039075

 MMsINC code: MMs00062345
Type: Tautomer
Formula: C9H14N7+
SMILES:   [nH+]1ccn(c1)Cc1nc(nc(n1)N)N(C)C
InChI:   InChI=1/C9H13N7/c1-15(2)9-13-7(12-8(10)14-9)5-16-4-3-11-6-16/h3-4,6H,5H2,1-2H3,(H2,10,12,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.4564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.26 g/mol  logS: -1.37553  SlogP: -0.5499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907302  Sterimol/B1: 2.01032  Sterimol/B2: 3.41476  Sterimol/B3: 3.70911
  Sterimol/B4: 7.38262  Sterimol/L: 12.7353 
 
 Surface and Volume Properties
  Accessible surface: 461.323  Positive charged surface: 437.044  Negative charged surface: 24.2791  Volume: 211.5
  Hydrophobic surface: 237.86  Hydrophilic surface: 223.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00062344
ASINEX-ZINC00039075