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NCID-ZINC04627647

 MMsINC code: MMs02392239
Type: Neutral
Formula: C10H16ClN8+
SMILES:   ClCCN(N=Nc1[nH+]c2ncnc(N)c2[nH]1)C(C)C
InChI:   InChI=1/C10H15ClN8/c1-6(2)19(4-3-11)18-17-10-15-7-8(12)13-5-14-9(7)16-10/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16)/p+1/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.99866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.747 g/mol  logS: -3.34294  SlogP: 1.3021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0646843  Sterimol/B1: 2.28834  Sterimol/B2: 2.72641  Sterimol/B3: 4.97126
  Sterimol/B4: 6.85888  Sterimol/L: 14.5811 
 
 Surface and Volume Properties
  Accessible surface: 517.187  Positive charged surface: 352.467  Negative charged surface: 164.72  Volume: 257
  Hydrophobic surface: 190.228  Hydrophilic surface: 326.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02392240
NCID-ZINC04627647