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PUBCHEM-ZINC01574811

 MMsINC code: MMs02815033
Type: Neutral
Formula: C16H18N4O7
SMILES:   O(C)c1cc2N(C3=NC(=O)NC(=O)C3=Nc2cc1)CC(O)C(O)C(O)CO
InChI:   InChI=1/C16H18N4O7/c1-27-7-2-3-8-9(4-7)20(5-10(22)13(24)11(23)6-21)14-12(17-8)15(25)19-16(26)18-14/h2-4,10-11,13,21-24H,5-6H2,1H3,(H,19,25,26)/t10-,11-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.341 g/mol  logS: -2.18513  SlogP: -1.689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610304  Sterimol/B1: 2.51777  Sterimol/B2: 3.04978  Sterimol/B3: 3.57704
  Sterimol/B4: 11.5636  Sterimol/L: 14.6095 
 
 Surface and Volume Properties
  Accessible surface: 585.034  Positive charged surface: 385  Negative charged surface: 200.035  Volume: 318.5
  Hydrophobic surface: 265.474  Hydrophilic surface: 319.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.