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SIAL-ZINC04536715

 MMsINC code: MMs03919430
Type: Neutral
Formula: C16H21ClN4O4
SMILES:   Clc1nc2n(cnc2c(NC2CCCC2)c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C16H21ClN4O4/c17-11-5-9(19-8-3-1-2-4-8)12-15(20-11)21(7-18-12)16-14(24)13(23)10(6-22)25-16/h5,7-8,10,13-14,16,22-24H,1-4,6H2,(H,19,20)/t10-,13+,14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.821 g/mol  logS: -3.04003  SlogP: 1.1462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570407  Sterimol/B1: 2.5936  Sterimol/B2: 4.53037  Sterimol/B3: 4.63852
  Sterimol/B4: 5.73402  Sterimol/L: 17.2892 
 
 Surface and Volume Properties
  Accessible surface: 612.7  Positive charged surface: 418.539  Negative charged surface: 194.161  Volume: 324
  Hydrophobic surface: 419.243  Hydrophilic surface: 193.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03919431
SIAL-ZINC04536715