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ENAMINE-ZINC05446536

 MMsINC code: MMs01614604
Type: Neutral
Formula: C9H12ClN4+
SMILES:   Clc1cc(ccc1)/C(=N\NC(=[NH2+])N)/C
InChI:   InChI=1/C9H11ClN4/c1-6(13-14-9(11)12)7-3-2-4-8(10)5-7/h2-5H,1H3,(H4,11,12,14)/p+1/b13-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.676 g/mol  logS: -2.93428  SlogP: -0.2726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373665  Sterimol/B1: 2.00741  Sterimol/B2: 2.53129  Sterimol/B3: 3.20636
  Sterimol/B4: 7.39345  Sterimol/L: 13.1274 
 
 Surface and Volume Properties
  Accessible surface: 430.384  Positive charged surface: 254.167  Negative charged surface: 176.217  Volume: 198.875
  Hydrophobic surface: 273.385  Hydrophilic surface: 156.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01614605
ENAMINE-ZINC05446536