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NCID-ZINC05882779

 MMsINC code: MMs02509098
Type: Neutral
Formula: C19H18N4O2
SMILES:   Oc1ccc(cc1)C(=O)n1nc(C)c(N=Nc2cc(ccc2)C)c1C
InChI:   InChI=1/C19H18N4O2/c1-12-5-4-6-16(11-12)20-21-18-13(2)22-23(14(18)3)19(25)15-7-9-17(24)10-8-15/h4-11,24H,1-3H3/b21-20+

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Potential Energy
Epot(MMFF94)=116.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.50169  SlogP: 4.61786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00629992  Sterimol/B1: 2.44046  Sterimol/B2: 2.52453  Sterimol/B3: 2.71893
  Sterimol/B4: 6.72176  Sterimol/L: 18.8977 
 
 Surface and Volume Properties
  Accessible surface: 606.664  Positive charged surface: 352.57  Negative charged surface: 254.094  Volume: 321.75
  Hydrophobic surface: 514.43  Hydrophilic surface: 92.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.