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NCID-ZINC01625210

 MMsINC code: MMs02272026
Type: Neutral
Formula: C21H17N5O4
SMILES:   O=C1NC(=Nc2ncn(c12)CCOC(=O)c1ccccc1)NC(=O)c1ccccc1
InChI:   InChI=1/C21H17N5O4/c27-18(14-7-3-1-4-8-14)24-21-23-17-16(19(28)25-21)26(13-22-17)11-12-30-20(29)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H2,23,24,25,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.398 g/mol  logS: -5.32636  SlogP: 2.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263481  Sterimol/B1: 3.24329  Sterimol/B2: 3.57843  Sterimol/B3: 3.7905
  Sterimol/B4: 6.69423  Sterimol/L: 22.9749 
 
 Surface and Volume Properties
  Accessible surface: 681.369  Positive charged surface: 397.203  Negative charged surface: 284.166  Volume: 365.125
  Hydrophobic surface: 485.561  Hydrophilic surface: 195.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.