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IBS-ZINC02341397

 MMsINC code: MMs01837422
Type: Neutral
Formula: C18H15N5O
SMILES:   O=C(NCc1n2N=C(c3c(-c2nn1)cccc3)C)c1ccccc1
InChI:   InChI=1/C18H15N5O/c1-12-14-9-5-6-10-15(14)17-21-20-16(23(17)22-12)11-19-18(24)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=76.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.352 g/mol  logS: -4.9767  SlogP: 2.7272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105245  Sterimol/B1: 1.97148  Sterimol/B2: 3.02191  Sterimol/B3: 5.6975
  Sterimol/B4: 7.28761  Sterimol/L: 17.1415 
 
 Surface and Volume Properties
  Accessible surface: 567.748  Positive charged surface: 313.382  Negative charged surface: 254.366  Volume: 299.5
  Hydrophobic surface: 458.327  Hydrophilic surface: 109.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.