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NCID-ZINC04683074

 MMsINC code: MMs02392712
Type: Neutral
Formula: C9H15N6+
SMILES:   [nH+]1c2nc(nc(NCCCC)c2[nH]c1)N
InChI:   InChI=1/C9H14N6/c1-2-3-4-11-7-6-8(13-5-12-6)15-9(10)14-7/h5H,2-4H2,1H3,(H4,10,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.3022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.261 g/mol  logS: -2.92209  SlogP: 0.5662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183027  Sterimol/B1: 2.37284  Sterimol/B2: 2.3744  Sterimol/B3: 4.34064
  Sterimol/B4: 5.63254  Sterimol/L: 14.2307 
 
 Surface and Volume Properties
  Accessible surface: 444.357  Positive charged surface: 376.679  Negative charged surface: 67.6787  Volume: 203
  Hydrophobic surface: 183.404  Hydrophilic surface: 260.953
 
 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


MMs02392713
NCID-ZINC04683074