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IBS-ZINC00393311

 MMsINC code: MMs01735664
Type: Neutral
Formula: C10H11N3
SMILES:   n1nn(c2c1cccc2)CC(C)=C
InChI:   InChI=1/C10H11N3/c1-8(2)7-13-10-6-4-3-5-9(10)11-12-13/h3-6H,1,7H2,2H3

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Potential Energy
Epot(MMFF94)=39.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -1.56385  SlogP: 2.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104711  Sterimol/B1: 2.29759  Sterimol/B2: 2.33628  Sterimol/B3: 3.81928
  Sterimol/B4: 5.76734  Sterimol/L: 11.3865 
 
 Surface and Volume Properties
  Accessible surface: 374.408  Positive charged surface: 199.114  Negative charged surface: 175.293  Volume: 180.125
  Hydrophobic surface: 267.281  Hydrophilic surface: 107.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.