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ENAMINE-ZINC04005135

 MMsINC code: MMs01530402
Type: Neutral
Formula: C15H13N5O
SMILES:   Oc1cc(ccc1)C1n2c3c(nc2NC(=N1)N)cccc3
InChI:   InChI=1/C15H13N5O/c16-14-18-13(9-4-3-5-10(21)8-9)20-12-7-2-1-6-11(12)17-15(20)19-14/h1-8,13,21H,(H3,16,17,18,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=19.5427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.303 g/mol  logS: -3.97992  SlogP: 2.1245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162864  Sterimol/B1: 3.36419  Sterimol/B2: 3.97445  Sterimol/B3: 5.5019
  Sterimol/B4: 6.21316  Sterimol/L: 11.7722 
 
 Surface and Volume Properties
  Accessible surface: 487.304  Positive charged surface: 292.635  Negative charged surface: 194.67  Volume: 257.75
  Hydrophobic surface: 284.517  Hydrophilic surface: 202.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.