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PUBCHEM-ZINC05134085

 MMsINC code: MMs03209000
Type: Neutral
Formula: C10H15ClN8O
SMILES:   Clc1nc(C(=O)N=C(N)N)c(nc1N1CCNCC1)N
InChI:   InChI=1/C10H15ClN8O/c11-6-8(19-3-1-15-2-4-19)17-7(12)5(16-6)9(20)18-10(13)14/h15H,1-4H2,(H2,12,17)(H4,13,14,18,20)

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Potential Energy
Epot(MMFF94)=117.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.738 g/mol  logS: -0.93507  SlogP: -1.4646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759806  Sterimol/B1: 2.56751  Sterimol/B2: 4.74105  Sterimol/B3: 4.83225
  Sterimol/B4: 4.8468  Sterimol/L: 15.1472 
 
 Surface and Volume Properties
  Accessible surface: 505.536  Positive charged surface: 368.222  Negative charged surface: 137.314  Volume: 250.875
  Hydrophobic surface: 213.736  Hydrophilic surface: 291.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03209001
PUBCHEM-ZINC05134085