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NCID-ZINC01562370

 MMsINC code: MMs02224348
Type: Neutral
Formula: C12H16ClN5
SMILES:   Clc1nc(NC2CCCCC2)c2c(n1)n(nc2)C
InChI:   InChI=1/C12H16ClN5/c1-18-11-9(7-14-18)10(16-12(13)17-11)15-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=27.0905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.748 g/mol  logS: -4.14386  SlogP: 3.1205  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597898  Sterimol/B1: 3.18128  Sterimol/B2: 3.30332  Sterimol/B3: 4.15553
  Sterimol/B4: 5.80319  Sterimol/L: 14.7922 
 
 Surface and Volume Properties
  Accessible surface: 489.707  Positive charged surface: 343.678  Negative charged surface: 140.469  Volume: 248
  Hydrophobic surface: 429.68  Hydrophilic surface: 60.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.