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PUBCHEM-ZINC01858676

 MMsINC code: MMs02828413
Type: Neutral
Formula: C21H19N5O3
SMILES:   O(C)c1ccc(-n2c3ncnc(NC(Cc4ccccc4)C(O)=O)c3nc2)cc1
InChI:   InChI=1/C21H19N5O3/c1-29-16-9-7-15(8-10-16)26-13-24-18-19(22-12-23-20(18)26)25-17(21(27)28)11-14-5-3-2-4-6-14/h2-10,12-13,17H,11H2,1H3,(H,27,28)(H,22,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -5.17312  SlogP: 2.93187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059246  Sterimol/B1: 3.42024  Sterimol/B2: 4.78368  Sterimol/B3: 5.69577
  Sterimol/B4: 5.96682  Sterimol/L: 18.2942 
 
 Surface and Volume Properties
  Accessible surface: 664.346  Positive charged surface: 440.295  Negative charged surface: 224.051  Volume: 361.75
  Hydrophobic surface: 494.835  Hydrophilic surface: 169.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02828414
PUBCHEM-ZINC01858676