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CHEMBRIDGE-ZINC00099334

 MMsINC code: MMs00587865
Type: Neutral
Formula: C19H17N5O2
SMILES:   o1c2c(nc1-c1ccc(NC(=O)c3nc[nH]n3)cc1)cc(cc2)C(C)C
InChI:   InChI=1/C19H17N5O2/c1-11(2)13-5-8-16-15(9-13)23-19(26-16)12-3-6-14(7-4-12)22-18(25)17-20-10-21-24-17/h3-11H,1-2H3,(H,22,25)(H,20,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.378 g/mol  logS: -6.60522  SlogP: 3.9886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157149  Sterimol/B1: 2.396  Sterimol/B2: 3.96166  Sterimol/B3: 4.42996
  Sterimol/B4: 4.81325  Sterimol/L: 21.5554 
 
 Surface and Volume Properties
  Accessible surface: 620.158  Positive charged surface: 396.739  Negative charged surface: 223.419  Volume: 322.875
  Hydrophobic surface: 407.253  Hydrophilic surface: 212.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.