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NCID-ZINC01661563

 MMsINC code: MMs02298623
Type: Neutral
Formula: C18H19N5O2
SMILES:   O(C)c1ccc(OC)cc1C1CCc2c1cnc1nc(nc(N)c12)N
InChI:   InChI=1/C18H19N5O2/c1-24-9-3-6-14(25-2)12(7-9)10-4-5-11-13(10)8-21-17-15(11)16(19)22-18(20)23-17/h3,6-8,10H,4-5H2,1-2H3,(H4,19,20,21,22,23)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.383 g/mol  logS: -5.25889  SlogP: 2.28447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169233  Sterimol/B1: 2.52064  Sterimol/B2: 3.55493  Sterimol/B3: 4.72686
  Sterimol/B4: 9.23206  Sterimol/L: 15.0757 
 
 Surface and Volume Properties
  Accessible surface: 568.52  Positive charged surface: 441.45  Negative charged surface: 122.942  Volume: 312.625
  Hydrophobic surface: 361.884  Hydrophilic surface: 206.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.