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PUBCHEM-ZINC05509608

 MMsINC code: MMs03291415
Type: Neutral
Formula: C18H15N5O2
SMILES:   O=C1NC(=O)N(c2nc3cc(N(C)C)ccc3nc12)c1ccccc1
InChI:   InChI=1/C18H15N5O2/c1-22(2)12-8-9-13-14(10-12)20-16-15(19-13)17(24)21-18(25)23(16)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,21,24,25)

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Potential Energy
Epot(MMFF94)=121.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.351 g/mol  logS: -3.34656  SlogP: 2.6973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541216  Sterimol/B1: 3.62199  Sterimol/B2: 3.62372  Sterimol/B3: 5.29686
  Sterimol/B4: 6.90894  Sterimol/L: 14.2893 
 
 Surface and Volume Properties
  Accessible surface: 558.815  Positive charged surface: 366.184  Negative charged surface: 192.632  Volume: 305.875
  Hydrophobic surface: 402.378  Hydrophilic surface: 156.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.