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ENAMINE-ZINC03170383

 MMsINC code: MMs01294012
Type: Neutral
Formula: C9H13N5+2
SMILES:   [nH+]1c2c([nH]c1NC(=[NH2+])N)cc(cc2)C
InChI:   InChI=1/C9H11N5/c1-5-2-3-6-7(4-5)13-9(12-6)14-8(10)11/h2-4H,1H3,(H5,10,11,12,13,14)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-63.4244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -3.18152  SlogP: -1.22388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249078  Sterimol/B1: 2.17014  Sterimol/B2: 2.38702  Sterimol/B3: 2.82914
  Sterimol/B4: 5.58994  Sterimol/L: 13.2956 
 
 Surface and Volume Properties
  Accessible surface: 405.289  Positive charged surface: 308.104  Negative charged surface: 97.1843  Volume: 185.75
  Hydrophobic surface: 188.849  Hydrophilic surface: 216.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs01294013
ENAMINE-ZINC03170383