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FDA-ZINC00057464

 MMsINC code: MMs01725089
Type: Neutral
Formula: C12H13ClN4
SMILES:   Clc1ccc(cc1)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.717 g/mol  logS: -4.31833  SlogP: 2.52377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15519  Sterimol/B1: 2.45571  Sterimol/B2: 2.4724  Sterimol/B3: 4.64288
  Sterimol/B4: 7.64466  Sterimol/L: 14.0447 
 
 Surface and Volume Properties
  Accessible surface: 454.672  Positive charged surface: 274.959  Negative charged surface: 179.151  Volume: 229.5
  Hydrophobic surface: 266.023  Hydrophilic surface: 188.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.