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NCID-ZINC04627647

 MMsINC code: MMs02392240
Type: Tautomer
Formula: C10H15ClN8
SMILES:   ClCCN(N=Nc1[nH]c2ncnc(N)c2n1)C(C)C
InChI:   InChI=1/C10H15ClN8/c1-6(2)19(4-3-11)18-17-10-15-7-8(12)13-5-14-9(7)16-10/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16)/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.739 g/mol  logS: -3.36733  SlogP: 1.883  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0656536  Sterimol/B1: 2.25649  Sterimol/B2: 2.84882  Sterimol/B3: 4.9306
  Sterimol/B4: 7.18104  Sterimol/L: 14.5957 
 
 Surface and Volume Properties
  Accessible surface: 516.855  Positive charged surface: 343.153  Negative charged surface: 173.702  Volume: 251.875
  Hydrophobic surface: 205.544  Hydrophilic surface: 311.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02392239
NCID-ZINC04627647