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IBS-ZINC01270656

 MMsINC code: MMs01765339
Type: Neutral
Formula: C23H19ClN4O4
SMILES:   Clc1ccc(cc1)CN1c2c(cccc2)C2(c3c(OC(N)=C2C(OC)=O)[nH]nc3C)C1=
O
InChI:   InChI=1/C23H19ClN4O4/c1-12-17-20(27-26-12)32-19(25)18(21(29)31-2)23(17)15-5-3-4-6-16(15)28(22(23)30)11-13-7-9-14(24)10-8-13/h3-10H,11,25H2,1-2H3,(H,26,27)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=99.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.882 g/mol  logS: -6.00063  SlogP: 3.20652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339079  Sterimol/B1: 4.0567  Sterimol/B2: 4.3405  Sterimol/B3: 6.28162
  Sterimol/B4: 7.33345  Sterimol/L: 15.6546 
 
 Surface and Volume Properties
  Accessible surface: 624.879  Positive charged surface: 355.766  Negative charged surface: 269.113  Volume: 394.125
  Hydrophobic surface: 466.467  Hydrophilic surface: 158.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.