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IBS-ZINC00547732

 MMsINC code: MMs01753091
Type: Neutral
Formula: C17H13N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c(ncc1)cccc2)C
InChI:   InChI=1/C17H13N5O/c1-9-14-15(12(8-18)16(19)23-17(14)22-21-9)11-6-7-20-13-5-3-2-4-10(11)13/h2-7,15H,19H2,1H3,(H,21,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.325 g/mol  logS: -3.93668  SlogP: 2.4845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268028  Sterimol/B1: 2.51847  Sterimol/B2: 3.63797  Sterimol/B3: 5.46209
  Sterimol/B4: 8.22723  Sterimol/L: 12.8533 
 
 Surface and Volume Properties
  Accessible surface: 495.905  Positive charged surface: 294.922  Negative charged surface: 200.135  Volume: 278.5
  Hydrophobic surface: 279.934  Hydrophilic surface: 215.971
 
 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.