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CHEMDIV-ZINC04435381

 MMsINC code: MMs00935397
Type: Neutral
Formula: C19H18N6O3
SMILES:   o1cccc1CNC(=O)CN1C=Nc2n(nnc2C1=O)Cc1ccc(cc1)C
InChI:   InChI=1/C19H18N6O3/c1-13-4-6-14(7-5-13)10-25-18-17(22-23-25)19(27)24(12-21-18)11-16(26)20-9-15-3-2-8-28-15/h2-8,12H,9-11H2,1H3,(H,20,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.392 g/mol  logS: -4.23009  SlogP: 2.19262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479503  Sterimol/B1: 2.16781  Sterimol/B2: 3.33062  Sterimol/B3: 4.12003
  Sterimol/B4: 8.22125  Sterimol/L: 19.0752 
 
 Surface and Volume Properties
  Accessible surface: 664.139  Positive charged surface: 373.133  Negative charged surface: 291.006  Volume: 345.375
  Hydrophobic surface: 476.504  Hydrophilic surface: 187.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.