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ENAMINE-ZINC04192862

 MMsINC code: MMs01532671
Type: Neutral
Formula: C11H10ClN7
SMILES:   Clc1nnc(-n2ncc(C#N)c2\N=C\N(C)C)cc1
InChI:   InChI=1/C11H10ClN7/c1-18(2)7-14-11-8(5-13)6-15-19(11)10-4-3-9(12)16-17-10/h3-4,6-7H,1-2H3/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.703 g/mol  logS: -2.37962  SlogP: 1.40878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103615  Sterimol/B1: 2.03248  Sterimol/B2: 4.77923  Sterimol/B3: 5.07369
  Sterimol/B4: 7.34588  Sterimol/L: 12.2842 
 
 Surface and Volume Properties
  Accessible surface: 498.443  Positive charged surface: 298.15  Negative charged surface: 200.294  Volume: 244.5
  Hydrophobic surface: 364.144  Hydrophilic surface: 134.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.