MMsINC Database Search


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MMsINC code: MMs01251925

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

O=Cc1c2c(n(c1)CCC#N)cccc2

InChI:

InChI=1/C12H10N2O/c13-6-3-7-14-8-10(9-15)11-4-1-2-5-12(11)14/h1-2,4-5,8-9H,3,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0671 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -1.83419	SlogP: 2.63388	Reactive groups: 1

Topological Properties
Globularity: 0.0555558	Sterimol/B1: 2.67458	Sterimol/B2: 2.88351	Sterimol/B3: 3.239
Sterimol/B4: 7.50165	Sterimol/L: 12.372

Surface and Volume Properties
Accessible surface: 407.74	Positive charged surface: 226.675	Negative charged surface: 175.221	Volume: 197.75
Hydrophobic surface: 251.509	Hydrophilic surface: 156.231

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.