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NCID-ZINC04775787

 MMsINC code: MMs02404321
Type: Neutral
Formula: C17H18N4O7
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC(=O)NC(=O)c2nc1OCc1ccccc1
InChI:   InChI=1/C17H18N4O7/c22-6-9-11(23)12(24)15(28-9)21-13-10(14(25)20-16(26)19-13)18-17(21)27-7-8-4-2-1-3-5-8/h1-5,9,11-12,15,22-24H,6-7H2,(H2,19,20,25,26)/t9-,11+,12+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.352 g/mol  logS: -2.88492  SlogP: -0.2892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139472  Sterimol/B1: 3.67951  Sterimol/B2: 4.11294  Sterimol/B3: 4.25719
  Sterimol/B4: 6.96888  Sterimol/L: 16.0442 
 
 Surface and Volume Properties
  Accessible surface: 589.457  Positive charged surface: 386.294  Negative charged surface: 203.163  Volume: 330.375
  Hydrophobic surface: 299.964  Hydrophilic surface: 289.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.