MMsINC Database Search


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MMsINC code: MMs01742975

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(C)c1n2c(cc1C)-c1n(C=C2)c(cc1)C

InChI:

InChI=1/C14H14N2O/c1-9-8-13-12-5-4-10(2)15(12)6-7-16(13)14(9)11(3)17/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0003 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -1.55053	SlogP: 3.17484	Reactive groups: 0

Topological Properties
Globularity: 0.0366732	Sterimol/B1: 2.86933	Sterimol/B2: 3.1265	Sterimol/B3: 3.35193
Sterimol/B4: 5.4153	Sterimol/L: 12.7317

Surface and Volume Properties
Accessible surface: 444.341	Positive charged surface: 231.441	Negative charged surface: 212.9	Volume: 228
Hydrophobic surface: 401.288	Hydrophilic surface: 43.053

Pharmacophoric Properties
Hydrogen bond donors: 0	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.