MMsINC Database Search


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MMsINC code: MMs02228171

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C1N(c2c(cc(N)cc2)C(=C1)C)C

InChI:

InChI=1/C11H12N2O/c1-7-5-11(14)13(2)10-4-3-8(12)6-9(7)10/h3-6H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2091 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.16048	SlogP: 1.6485	Reactive groups: 0

Topological Properties
Globularity: 0.0233847	Sterimol/B1: 2.30512	Sterimol/B2: 2.37681	Sterimol/B3: 2.37719
Sterimol/B4: 7.44743	Sterimol/L: 11.1314

Surface and Volume Properties
Accessible surface: 378.233	Positive charged surface: 249.677	Negative charged surface: 128.556	Volume: 187.5
Hydrophobic surface: 277.085	Hydrophilic surface: 101.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.