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NIH-ZINC04102989

 MMsINC code: MMs02531765
Type: Neutral
Formula: C21H21ClN6O4
SMILES:   Clc1ccccc1Cn1c2c(nc1NCCNC(=O)c1occc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C21H21ClN6O4/c1-26-17-16(19(30)27(2)21(26)31)28(12-13-6-3-4-7-14(13)22)20(25-17)24-10-9-23-18(29)15-8-5-11-32-15/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.89 g/mol  logS: -5.28076  SlogP: 2.9279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467712  Sterimol/B1: 2.1741  Sterimol/B2: 3.04552  Sterimol/B3: 4.54513
  Sterimol/B4: 10.5832  Sterimol/L: 19.6394 
 
 Surface and Volume Properties
  Accessible surface: 707.97  Positive charged surface: 455.517  Negative charged surface: 252.453  Volume: 401.875
  Hydrophobic surface: 551.771  Hydrophilic surface: 156.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.