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NCID-ZINC02046173

 MMsINC code: MMs02379800
Type: Neutral
Formula: C11H13N5
SMILES:   n1cnc2n(cnc2c1N)C1CCCC=C1
InChI:   InChI=1/C11H13N5/c12-10-9-11(14-6-13-10)16(7-15-9)8-4-2-1-3-5-8/h2,4,6-8H,1,3,5H2,(H2,12,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=31.8512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.26 g/mol  logS: -2.65166  SlogP: 1.7852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945639  Sterimol/B1: 2.51058  Sterimol/B2: 3.35086  Sterimol/B3: 3.76013
  Sterimol/B4: 5.75889  Sterimol/L: 13.4207 
 
 Surface and Volume Properties
  Accessible surface: 418.254  Positive charged surface: 320.777  Negative charged surface: 97.4774  Volume: 207.25
  Hydrophobic surface: 236.672  Hydrophilic surface: 181.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.