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NCID-ZINC01622170

 MMsINC code: MMs02269987
Type: Neutral
Formula: C9H15N6+
SMILES:   [nH+]1c2ncnc(NCC)c2[nH]c1NCC
InChI:   InChI=1/C9H14N6/c1-3-10-7-6-8(13-5-12-7)15-9(14-6)11-4-2/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-30.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.261 g/mol  logS: -2.60789  SlogP: 0.6356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197403  Sterimol/B1: 1.99834  Sterimol/B2: 2.37921  Sterimol/B3: 2.38201
  Sterimol/B4: 7.54491  Sterimol/L: 13.5335 
 
 Surface and Volume Properties
  Accessible surface: 444.741  Positive charged surface: 363.518  Negative charged surface: 81.2236  Volume: 205.875
  Hydrophobic surface: 218.574  Hydrophilic surface: 226.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs02269988
NCID-ZINC01622170