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NCID-ZINC05492768

 MMsINC code: MMs02466208
Type: Neutral
Formula: C17H15N5O5
SMILES:   O1C(C2OC2C1N1c2ncnc(NC(=O)c3ccccc3)c2NC1=O)CO
InChI:   InChI=1/C17H15N5O5/c23-6-9-11-12(27-11)16(26-9)22-14-10(20-17(22)25)13(18-7-19-14)21-15(24)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,23H,6H2,(H,20,25)(H,18,19,21,24)/t9-,11-,12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.337 g/mol  logS: -3.25708  SlogP: 0.5654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.026671  Sterimol/B1: 2.94776  Sterimol/B2: 3.73214  Sterimol/B3: 4.96481
  Sterimol/B4: 5.21934  Sterimol/L: 17.4118 
 
 Surface and Volume Properties
  Accessible surface: 575.549  Positive charged surface: 367.125  Negative charged surface: 208.424  Volume: 314.125
  Hydrophobic surface: 340.546  Hydrophilic surface: 235.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.