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PUBCHEM-ZINC05425871

 MMsINC code: MMs03266696
Type: Neutral
Formula: C11H16ClN7O
SMILES:   Clc1nc(C(=O)N=C(N)N)c(nc1N1CCCCC1)N
InChI:   InChI=1/C11H16ClN7O/c12-7-9(19-4-2-1-3-5-19)17-8(13)6(16-7)10(20)18-11(14)15/h1-5H2,(H2,13,17)(H4,14,15,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.75 g/mol  logS: -1.77344  SlogP: 0.1161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729372  Sterimol/B1: 3.56463  Sterimol/B2: 3.87909  Sterimol/B3: 4.60965
  Sterimol/B4: 4.995  Sterimol/L: 15.6954 
 
 Surface and Volume Properties
  Accessible surface: 513.613  Positive charged surface: 361.876  Negative charged surface: 151.738  Volume: 257.5
  Hydrophobic surface: 249.361  Hydrophilic surface: 264.252
 
 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


MMs03266697
PUBCHEM-ZINC05425871