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NCID-ZINC04772323

 MMsINC code: MMs02403067
Type: Neutral
Formula: C10H11N3
SMILES:   [nH]1nc(N)c(C)c1-c1ccccc1
InChI:   InChI=1/C10H11N3/c1-7-9(12-13-10(7)11)8-5-3-2-4-6-8/h2-6H,1H3,(H3,11,12,13)

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Potential Energy
Epot(MMFF94)=19.0651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -2.40871  SlogP: 1.96732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572792  Sterimol/B1: 2.11993  Sterimol/B2: 2.15372  Sterimol/B3: 3.28261
  Sterimol/B4: 5.53817  Sterimol/L: 12.2583 
 
 Surface and Volume Properties
  Accessible surface: 370.708  Positive charged surface: 225.181  Negative charged surface: 145.527  Volume: 176.25
  Hydrophobic surface: 239.206  Hydrophilic surface: 131.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.