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ASINEX-ZINC00838030

 MMsINC code: MMs00187257
Type: Neutral
Formula: C19H18N4O4
SMILES:   O(C)c1cc(ccc1OC)-c1n[nH]c(c1)C(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C19H18N4O4/c1-26-17-8-7-12(9-18(17)27-2)14-10-15(22-21-14)19(25)23-20-11-13-5-3-4-6-16(13)24/h3-11,24H,1-2H3,(H,21,22)(H,23,25)/b20-11+

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Potential Energy
Epot(MMFF94)=120.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.377 g/mol  logS: -4.2611  SlogP: 2.5634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00287093  Sterimol/B1: 2.00439  Sterimol/B2: 2.40174  Sterimol/B3: 2.58544
  Sterimol/B4: 7.52243  Sterimol/L: 21.8505 
 
 Surface and Volume Properties
  Accessible surface: 658.809  Positive charged surface: 442.865  Negative charged surface: 215.943  Volume: 340.75
  Hydrophobic surface: 467.335  Hydrophilic surface: 191.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.