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PUBCHEM-ZINC05964549

 MMsINC code: MMs03464925
Type: Neutral
Formula: C13H13N5O
SMILES:   OC(c1ccccc1)C=1N=C2N=C(N=C(N)C2N=1)C
InChI:   InChI=1/C13H13N5O/c1-7-15-11(14)9-12(16-7)18-13(17-9)10(19)8-5-3-2-4-6-8/h2-6,9-10,19H,1H3,(H2,14,15,16,17,18)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=75.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.281 g/mol  logS: -3.28051  SlogP: 0.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858836  Sterimol/B1: 2.3241  Sterimol/B2: 3.11904  Sterimol/B3: 4.43407
  Sterimol/B4: 6.54981  Sterimol/L: 14.1557 
 
 Surface and Volume Properties
  Accessible surface: 483.681  Positive charged surface: 302.696  Negative charged surface: 180.985  Volume: 236.125
  Hydrophobic surface: 298.542  Hydrophilic surface: 185.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.