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KEYORGANICS-ZINC04025516

 MMsINC code: MMs02117582
Type: Neutral
Formula: C13H13N3
SMILES:   [nH]1nc2cc(-n3c(ccc3C)C)ccc2c1
InChI:   InChI=1/C13H13N3/c1-9-3-4-10(2)16(9)12-6-5-11-8-14-15-13(11)7-12/h3-8H,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=72.3363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.268 g/mol  logS: -2.45547  SlogP: 2.97044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115472  Sterimol/B1: 2.05072  Sterimol/B2: 2.77372  Sterimol/B3: 4.08911
  Sterimol/B4: 6.98039  Sterimol/L: 12.4697 
 
 Surface and Volume Properties
  Accessible surface: 425.488  Positive charged surface: 246.966  Negative charged surface: 172.947  Volume: 218.25
  Hydrophobic surface: 319.244  Hydrophilic surface: 106.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.