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LOPAC-ZINC03871091

 MMsINC code: MMs02125920
Type: Neutral
Formula: C12H18ClN7O
SMILES:   Clc1nc(C(=O)N=C(N)N)c(nc1N1CCCCCC1)N
InChI:   InChI=1/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)

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Potential Energy
Epot(MMFF94)=101.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.777 g/mol  logS: -1.97521  SlogP: 0.5062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076962  Sterimol/B1: 2.96822  Sterimol/B2: 3.95486  Sterimol/B3: 4.60539
  Sterimol/B4: 5.29936  Sterimol/L: 15.5778 
 
 Surface and Volume Properties
  Accessible surface: 529.225  Positive charged surface: 373.403  Negative charged surface: 155.822  Volume: 274
  Hydrophobic surface: 262.283  Hydrophilic surface: 266.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02125921
LOPAC-ZINC03871091