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NCID-ZINC04430840

 MMsINC code: MMs02388618
Type: Neutral
Formula: C9H11Cl2N5
SMILES:   ClCCN(CCCl)c1ncnc2[nH]ncc12
InChI:   InChI=1/C9H11Cl2N5/c10-1-3-16(4-2-11)9-7-5-14-15-8(7)12-6-13-9/h5-6H,1-4H2,(H,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.128 g/mol  logS: -3.10419  SlogP: 1.6369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119432  Sterimol/B1: 2.66438  Sterimol/B2: 3.82566  Sterimol/B3: 3.99003
  Sterimol/B4: 6.76834  Sterimol/L: 11.409 
 
 Surface and Volume Properties
  Accessible surface: 436.897  Positive charged surface: 245.044  Negative charged surface: 187.122  Volume: 217
  Hydrophobic surface: 176.44  Hydrophilic surface: 260.457
 
 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: no related molecules available.