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ACDBLOCKS-ZINC04237607

 MMsINC code: MMs00002502
Type: Neutral
Formula: C18H14N4O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1c2c(ccc1O)cccc2)C
InChI:   InChI=1/C18H14N4O2/c1-9-14-16(12(8-19)17(20)24-18(14)22-21-9)15-11-5-3-2-4-10(11)6-7-13(15)23/h2-7,16,23H,20H2,1H3,(H,21,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=89.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.336 g/mol  logS: -4.86407  SlogP: 2.7951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3044  Sterimol/B1: 2.29269  Sterimol/B2: 4.25748  Sterimol/B3: 5.09539
  Sterimol/B4: 8.11411  Sterimol/L: 12.7076 
 
 Surface and Volume Properties
  Accessible surface: 509.601  Positive charged surface: 280.363  Negative charged surface: 223.26  Volume: 292.625
  Hydrophobic surface: 310.209  Hydrophilic surface: 199.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.