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CHEMDIV-ZINC06803272

 MMsINC code: MMs01030417
Type: Neutral
Formula: C19H19N5O3
SMILES:   o1c2c(n3c(c2)C(=O)N(N=C3C)C(CC)C(=O)NCc2cccnc2)cc1
InChI:   InChI=1/C19H19N5O3/c1-3-14(18(25)21-11-13-5-4-7-20-10-13)24-19(26)16-9-17-15(6-8-27-17)23(16)12(2)22-24/h4-10,14H,3,11H2,1-2H3,(H,21,25)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.393 g/mol  logS: -3.29081  SlogP: 2.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902318  Sterimol/B1: 2.31308  Sterimol/B2: 2.51906  Sterimol/B3: 6.06291
  Sterimol/B4: 7.01536  Sterimol/L: 19.689 
 
 Surface and Volume Properties
  Accessible surface: 622.758  Positive charged surface: 382.117  Negative charged surface: 240.641  Volume: 340.25
  Hydrophobic surface: 490.92  Hydrophilic surface: 131.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.