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PUBCHEM-ZINC05964472

 MMsINC code: MMs03464850
Type: Neutral
Formula: C9H12N2
SMILES:   N12C=C(N(C1C=CC=C2)C)C
InChI:   InChI=1/C9H12N2/c1-8-7-11-6-4-3-5-9(11)10(8)2/h3-7,9H,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -0.6886  SlogP: 1.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865335  Sterimol/B1: 2.37611  Sterimol/B2: 3.03617  Sterimol/B3: 3.57602
  Sterimol/B4: 5.07056  Sterimol/L: 10.4895 
 
 Surface and Volume Properties
  Accessible surface: 346.381  Positive charged surface: 231.679  Negative charged surface: 114.702  Volume: 163.5
  Hydrophobic surface: 331.814  Hydrophilic surface: 14.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.