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NCID-ZINC04934539

 MMsINC code: MMs02417222
Type: Neutral
Formula: C5H7N3
SMILES:   N1=CC=CN(C)C1=N
InChI:   InChI=1/C5H7N3/c1-8-4-2-3-7-5(8)6/h2-4,6H,1H3/b6-5+

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Potential Energy
Epot(MMFF94)=-0.679579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.132 g/mol  logS: -0.46257  SlogP: 0.45107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338479  Sterimol/B1: 1.307  Sterimol/B2: 2.3683  Sterimol/B3: 2.38074
  Sterimol/B4: 6.6798  Sterimol/L: 8.63697 
 
 Surface and Volume Properties
  Accessible surface: 276.12  Positive charged surface: 205.013  Negative charged surface: 71.1071  Volume: 111.75
  Hydrophobic surface: 174.973  Hydrophilic surface: 101.147
 
 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


MMs02417223
NCID-ZINC04934539