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NCID-ZINC05369715

 MMsINC code: MMs02455699
Type: Neutral
Formula: C8H11N3O
SMILES:   O=C(N)C\N=C/1\N(C=CC=C\1)C
InChI:   InChI=1/C8H11N3O/c1-11-5-3-2-4-8(11)10-6-7(9)12/h2-5H,6H2,1H3,(H2,9,12)/b10-8+

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Potential Energy
Epot(MMFF94)=50.9843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.196 g/mol  logS: -0.95768  SlogP: -0.1145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638149  Sterimol/B1: 1.969  Sterimol/B2: 3.0313  Sterimol/B3: 3.22125
  Sterimol/B4: 6.7725  Sterimol/L: 11.304 
 
 Surface and Volume Properties
  Accessible surface: 364.776  Positive charged surface: 254.081  Negative charged surface: 110.695  Volume: 163.875
  Hydrophobic surface: 248.801  Hydrophilic surface: 115.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02455700
NCID-ZINC05369715