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ASINEX-ZINC00055120

 MMsINC code: MMs00066248
Type: Neutral
Formula: C10H12N5+
SMILES:   [NH2+]=C(Nc1nc(c2c(n1)cccc2)C)N
InChI:   InChI=1/C10H11N5/c1-6-7-4-2-3-5-8(7)14-10(13-6)15-9(11)12/h2-5H,1H3,(H4,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-78.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.241 g/mol  logS: -3.37522  SlogP: -0.57608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00714923  Sterimol/B1: 2.37709  Sterimol/B2: 2.3792  Sterimol/B3: 2.3801
  Sterimol/B4: 7.66613  Sterimol/L: 12.7407 
 
 Surface and Volume Properties
  Accessible surface: 407.583  Positive charged surface: 278.872  Negative charged surface: 123.403  Volume: 195.875
  Hydrophobic surface: 231.464  Hydrophilic surface: 176.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00066249
ASINEX-ZINC00055120