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NCID-ZINC05280033

 MMsINC code: MMs02450867
Type: Tautomer
Formula: C14H17N5
SMILES:   n1nnn(c1\C=C\N1CCCCC1)-c1ccccc1
InChI:   InChI=1/C14H17N5/c1-3-7-13(8-4-1)19-14(15-16-17-19)9-12-18-10-5-2-6-11-18/h1,3-4,7-9,12H,2,5-6,10-11H2/b12-9+

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Potential Energy
Epot(MMFF94)=83.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.325 g/mol  logS: -1.78332  SlogP: 2.1189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628868  Sterimol/B1: 2.45503  Sterimol/B2: 2.91869  Sterimol/B3: 3.16891
  Sterimol/B4: 7.68767  Sterimol/L: 14.0913 
 
 Surface and Volume Properties
  Accessible surface: 490.187  Positive charged surface: 282.517  Negative charged surface: 173.998  Volume: 256.5
  Hydrophobic surface: 434.857  Hydrophilic surface: 55.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02450866
NCID-ZINC05280033