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PUBCHEM-ZINC00730084

 MMsINC code: MMs02733829
Type: Neutral
Formula: C19H18N4O3
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c(C(=O)N\N=C\c2ccc(O)cc2)c1C
InChI:   InChI=1/C19H18N4O3/c1-12-17(14-5-9-16(26-2)10-6-14)21-22-18(12)19(25)23-20-11-13-3-7-15(24)8-4-13/h3-11,24H,1-2H3,(H,21,22)(H,23,25)/b20-11+

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Potential Energy
Epot(MMFF94)=100.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -4.37119  SlogP: 2.86322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00765654  Sterimol/B1: 2.42038  Sterimol/B2: 2.58242  Sterimol/B3: 3.15722
  Sterimol/B4: 5.64253  Sterimol/L: 22.4852 
 
 Surface and Volume Properties
  Accessible surface: 631.465  Positive charged surface: 396.243  Negative charged surface: 235.222  Volume: 330.375
  Hydrophobic surface: 439.646  Hydrophilic surface: 191.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02733830
PUBCHEM-ZINC00730084