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NCID-ZINC01649827

 MMsINC code: MMs02289716
Type: Neutral
Formula: C17H17N5O4
SMILES:   O1CCN(CC1)C=1C(=O)NC=2N(C=1N)C(=O)/C(/N=2)=C/c1ccccc1O
InChI:   InChI=1/C17H17N5O4/c18-14-13(21-5-7-26-8-6-21)15(24)20-17-19-11(16(25)22(14)17)9-10-3-1-2-4-12(10)23/h1-4,9,23H,5-8,18H2,(H,19,20,24)/b11-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.354 g/mol  logS: -3.21634  SlogP: -0.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345118  Sterimol/B1: 2.54558  Sterimol/B2: 3.24081  Sterimol/B3: 3.64994
  Sterimol/B4: 6.51676  Sterimol/L: 17.5681 
 
 Surface and Volume Properties
  Accessible surface: 567.42  Positive charged surface: 394.5  Negative charged surface: 172.92  Volume: 313
  Hydrophobic surface: 340.378  Hydrophilic surface: 227.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.