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VITASM-ZINC04736661

 MMsINC code: MMs03962260
Type: Neutral
Formula: C21H21N5O2
SMILES:   Oc1ccc(cc1)C1N2C(NC(=N1)Nc1cc(C)c(cc1)C)=NC(=CC2=O)C
InChI:   InChI=1/C21H21N5O2/c1-12-4-7-16(10-13(12)2)23-20-24-19(15-5-8-17(27)9-6-15)26-18(28)11-14(3)22-21(26)25-20/h4-11,19,27H,1-3H3,(H2,22,23,24,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -5.23851  SlogP: 3.27644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112358  Sterimol/B1: 2.84943  Sterimol/B2: 5.37732  Sterimol/B3: 5.44806
  Sterimol/B4: 7.86458  Sterimol/L: 16.0088 
 
 Surface and Volume Properties
  Accessible surface: 645.272  Positive charged surface: 391.282  Negative charged surface: 253.99  Volume: 356.125
  Hydrophobic surface: 493.764  Hydrophilic surface: 151.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.