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IBS-ZINC00252585

 MMsINC code: MMs01733765
Type: Neutral
Formula: C16H15N5O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)CCn1nnc2c1cccc2
InChI:   InChI=1/C16H15N5O2/c22-13-5-3-4-12(10-13)11-17-19-16(23)8-9-21-15-7-2-1-6-14(15)18-20-21/h1-7,10-11,22H,8-9H2,(H,19,23)/b17-11+

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Potential Energy
Epot(MMFF94)=69.5982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.329 g/mol  logS: -2.75035  SlogP: 1.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421934  Sterimol/B1: 2.29963  Sterimol/B2: 3.07817  Sterimol/B3: 4.09033
  Sterimol/B4: 5.23376  Sterimol/L: 19.1675 
 
 Surface and Volume Properties
  Accessible surface: 573.48  Positive charged surface: 323.982  Negative charged surface: 249.497  Volume: 289.5
  Hydrophobic surface: 381.895  Hydrophilic surface: 191.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.