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CHEMDIV-ZINC00223090

 MMsINC code: MMs00844052
Type: Neutral
Formula: C18H19N5O2
SMILES:   O(C)c1cc(OC)ccc1C1n2ncnc2NC(C1)c1cccnc1
InChI:   InChI=1/C18H19N5O2/c1-24-13-5-6-14(17(8-13)25-2)16-9-15(12-4-3-7-19-10-12)22-18-20-11-21-23(16)18/h3-8,10-11,15-16H,9H2,1-2H3,(H,20,21,22)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.383 g/mol  logS: -3.00462  SlogP: 3.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157877  Sterimol/B1: 3.35126  Sterimol/B2: 4.49864  Sterimol/B3: 5.80678
  Sterimol/B4: 6.11529  Sterimol/L: 15.4617 
 
 Surface and Volume Properties
  Accessible surface: 579.098  Positive charged surface: 444.703  Negative charged surface: 134.395  Volume: 316.25
  Hydrophobic surface: 449.773  Hydrophilic surface: 129.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.