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IBS-ZINC02099325

 MMsINC code: MMs01784567
Type: Tautomer
Formula: C18H18N4O5
SMILES:   O=C\1N(C)C(=O)NC(=O)/C/1=C\NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C18H18N4O5/c1-22-16(24)12(15(23)21-18(22)26)9-20-14(17(25)27-2)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,14,19-20H,7H2,1-2H3,(H,21,23,26)/b12-9+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.365 g/mol  logS: -2.99834  SlogP: 0.43367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168007  Sterimol/B1: 2.57523  Sterimol/B2: 5.08906  Sterimol/B3: 5.4471
  Sterimol/B4: 7.93391  Sterimol/L: 13.7971 
 
 Surface and Volume Properties
  Accessible surface: 588.963  Positive charged surface: 400.304  Negative charged surface: 185.225  Volume: 329.125
  Hydrophobic surface: 386.698  Hydrophilic surface: 202.265
 
 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: 1
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Parent related molecule:


MMs01784566
IBS-ZINC02099325