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IBS-ZINC05207871

 MMsINC code: MMs01930758
Type: Neutral
Formula: C18H15N5O3
SMILES:   o1cccc1-c1nc2n(n1)C(NC(=O)CCc1ccccc1)=CC(=O)N2
InChI:   InChI=1/C18H15N5O3/c24-15(9-8-12-5-2-1-3-6-12)19-14-11-16(25)20-18-21-17(22-23(14)18)13-7-4-10-26-13/h1-7,10-11H,8-9H2,(H,19,24)(H,20,21,22,25)

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Potential Energy
Epot(MMFF94)=79.3821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.35 g/mol  logS: -5.59436  SlogP: 2.03757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270118  Sterimol/B1: 2.58381  Sterimol/B2: 3.49816  Sterimol/B3: 5.61379
  Sterimol/B4: 7.85128  Sterimol/L: 16.4341 
 
 Surface and Volume Properties
  Accessible surface: 618.097  Positive charged surface: 342.755  Negative charged surface: 275.342  Volume: 313.625
  Hydrophobic surface: 435.866  Hydrophilic surface: 182.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.