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SPECS-ZINC02082379

 MMsINC code: MMs03935656
Type: Neutral
Formula: C20H17N5O3
SMILES:   O=C\1N(c2cc(ccc2)C)C(=O)NC(=O)/C/1=C/Nc1cc2nc([nH]c2cc1)C
InChI:   InChI=1/C20H17N5O3/c1-11-4-3-5-14(8-11)25-19(27)15(18(26)24-20(25)28)10-21-13-6-7-16-17(9-13)23-12(2)22-16/h3-10,21H,1-2H3,(H,22,23)(H,24,26,28)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.388 g/mol  logS: -5.00453  SlogP: 2.75854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324461  Sterimol/B1: 2.4098  Sterimol/B2: 3.55808  Sterimol/B3: 5.86435
  Sterimol/B4: 5.87772  Sterimol/L: 20.369 
 
 Surface and Volume Properties
  Accessible surface: 638.612  Positive charged surface: 361.237  Negative charged surface: 277.375  Volume: 339.5
  Hydrophobic surface: 449.926  Hydrophilic surface: 188.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.