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CHEMBLOCK-ZINC01192891

 MMsINC code: MMs00517367
Type: Neutral
Formula: C20H20N4O3
SMILES:   O(CC(=O)N\N=C\c1c(nn(c1O)-c1ccccc1)C)c1ccccc1C
InChI:   InChI=1/C20H20N4O3/c1-14-8-6-7-11-18(14)27-13-19(25)22-21-12-17-15(2)23-24(20(17)26)16-9-4-3-5-10-16/h3-12,26H,13H2,1-2H3,(H,22,25)/b21-12+

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Potential Energy
Epot(MMFF94)=138.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -4.19205  SlogP: 2.72384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00958795  Sterimol/B1: 2.54837  Sterimol/B2: 2.64233  Sterimol/B3: 2.90612
  Sterimol/B4: 8.69321  Sterimol/L: 20.8524 
 
 Surface and Volume Properties
  Accessible surface: 675.971  Positive charged surface: 400.817  Negative charged surface: 275.155  Volume: 348.5
  Hydrophobic surface: 551.84  Hydrophilic surface: 124.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.