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CHEMDIV-ZINC06721357

 MMsINC code: MMs01000891
Type: Tautomer
Formula: C9H15N6+
SMILES:   [NH+](CCNc1ncnc2[nH]cnc12)(C)C
InChI:   InChI=1/C9H14N6/c1-15(2)4-3-10-8-7-9(12-5-11-7)14-6-13-8/h5-6H,3-4H2,1-2H3,(H2,10,11,12,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.261 g/mol  logS: -1.45316  SlogP: -1.0907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354169  Sterimol/B1: 2.32207  Sterimol/B2: 3.12991  Sterimol/B3: 3.74447
  Sterimol/B4: 5.79057  Sterimol/L: 14.1512 
 
 Surface and Volume Properties
  Accessible surface: 437.965  Positive charged surface: 393.715  Negative charged surface: 44.2502  Volume: 206.5
  Hydrophobic surface: 242.126  Hydrophilic surface: 195.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01000890
CHEMDIV-ZINC06721357