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IBS-ZINC00538140

 MMsINC code: MMs01750084
Type: Neutral
Formula: C19H17N5O2
SMILES:   O=C1Nc2n(nc(n2)NC(=O)c2cc(ccc2)C)C(C1)c1ccccc1
InChI:   InChI=1/C19H17N5O2/c1-12-6-5-9-14(10-12)17(26)21-18-22-19-20-16(25)11-15(24(19)23-18)13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,20,21,22,23,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.378 g/mol  logS: -5.52553  SlogP: 2.86592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700177  Sterimol/B1: 3.55991  Sterimol/B2: 4.27206  Sterimol/B3: 4.96596
  Sterimol/B4: 5.66733  Sterimol/L: 17.0653 
 
 Surface and Volume Properties
  Accessible surface: 600.749  Positive charged surface: 338.593  Negative charged surface: 262.156  Volume: 321.5
  Hydrophobic surface: 437.989  Hydrophilic surface: 162.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.