MMsINC Database Search


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MMsINC code: MMs02689456

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

O=C1N(c2c(cccc2)C(=C1)C)CC#N

InChI:

InChI=1/C12H10N2O/c1-9-8-12(15)14(7-6-13)11-5-3-2-4-10(9)11/h2-5,8H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3968 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -2.81697	SlogP: 1.96008	Reactive groups: 0

Topological Properties
Globularity: 0.0709478	Sterimol/B1: 2.54507	Sterimol/B2: 3.54491	Sterimol/B3: 3.82214
Sterimol/B4: 6.40523	Sterimol/L: 10.7254

Surface and Volume Properties
Accessible surface: 391.395	Positive charged surface: 207.285	Negative charged surface: 184.109	Volume: 194.5
Hydrophobic surface: 272.177	Hydrophilic surface: 119.218

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.