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NCID-ZINC01562372

 MMsINC code: MMs02224349
Type: Neutral
Formula: C12H18ClN5O
SMILES:   Clc1nc(NCCCOC(C)C)c2c(n1)n(nc2)C
InChI:   InChI=1/C12H18ClN5O/c1-8(2)19-6-4-5-14-10-9-7-15-18(3)11(9)17-12(13)16-10/h7-8H,4-6H2,1-3H3,(H,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.763 g/mol  logS: -3.67155  SlogP: 2.6029  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.027846  Sterimol/B1: 2.47907  Sterimol/B2: 3.23611  Sterimol/B3: 4.13508
  Sterimol/B4: 6.85667  Sterimol/L: 17.658 
 
 Surface and Volume Properties
  Accessible surface: 556.669  Positive charged surface: 389.171  Negative charged surface: 161.548  Volume: 267
  Hydrophobic surface: 438.965  Hydrophilic surface: 117.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.