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ACDBLOCKS-ZINC04237608

 MMsINC code: MMs00002503
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-/m1/s1

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Potential Energy
Epot(MMFF94)=88.0262 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: 0.305935  Sterimol/B1: 2.53735  Sterimol/B2: 4.21143  Sterimol/B3: 5.08434
  Sterimol/B4: 8.11915  Sterimol/L: 12.7525 
 
 Surface and Volume Properties
  Accessible surface: 506.672  Positive charged surface: 279.371  Negative charged surface: 222.286  Volume: 290.625
  Hydrophobic surface: 307.209  Hydrophilic surface: 199.463
 
 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.