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VITASM-ZINC04724045

 MMsINC code: MMs03960878
Type: Neutral
Formula: C20H19N5O2
SMILES:   Oc1ccc(cc1)C1n2ncnc2NC(C)=C1C(=O)Nc1ccccc1C
InChI:   InChI=1/C20H19N5O2/c1-12-5-3-4-6-16(12)24-19(27)17-13(2)23-20-21-11-22-25(20)18(17)14-7-9-15(26)10-8-14/h3-11,18,26H,1-2H3,(H,24,27)(H,21,22,23)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=94.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.405 g/mol  logS: -4.5756  SlogP: 3.31522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162665  Sterimol/B1: 2.45822  Sterimol/B2: 5.18453  Sterimol/B3: 5.25449
  Sterimol/B4: 6.96557  Sterimol/L: 15.8038 
 
 Surface and Volume Properties
  Accessible surface: 576.523  Positive charged surface: 351.911  Negative charged surface: 224.611  Volume: 338.5
  Hydrophobic surface: 397.274  Hydrophilic surface: 179.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.