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NCID-ZINC04429068

 MMsINC code: MMs02387229
Type: Neutral
Formula: C9H13ClN5+
SMILES:   Clc1nc(NCCCC)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C9H12ClN5/c1-2-3-4-11-7-6-8(13-5-12-6)15-9(10)14-7/h5H,2-4H2,1H3,(H2,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.59029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.691 g/mol  logS: -3.9355  SlogP: 1.6374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0191349  Sterimol/B1: 2.37362  Sterimol/B2: 2.37409  Sterimol/B3: 3.60665
  Sterimol/B4: 6.6388  Sterimol/L: 14.2935 
 
 Surface and Volume Properties
  Accessible surface: 446.951  Positive charged surface: 313.467  Negative charged surface: 133.483  Volume: 206.875
  Hydrophobic surface: 259.627  Hydrophilic surface: 187.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02387230
NCID-ZINC04429068