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IBS-ZINC02099325

 MMsINC code: MMs01784566
Type: Neutral
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)=45.4002 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: 0.195615  Sterimol/B1: 2.31545  Sterimol/B2: 4.49664  Sterimol/B3: 6.57508
  Sterimol/B4: 8.00535  Sterimol/L: 14.225 
 
 Surface and Volume Properties
  Accessible surface: 585.849  Positive charged surface: 391.586  Negative charged surface: 191.275  Volume: 330
  Hydrophobic surface: 374.003  Hydrophilic surface: 211.846
 
 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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Ions/Tautomers related molecules


MMs01784567
IBS-ZINC02099325