MMsINC Database Search


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MMsINC code: MMs00622213

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

O=C1N(c2c(C=C1)ccc1c2cccc1)C

InChI:

InChI=1/C14H11NO/c1-15-13(16)9-8-11-7-6-10-4-2-3-5-12(10)14(11)15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8743 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -3.98708	SlogP: 2.8294	Reactive groups: 0

Topological Properties
Globularity: 0.0412961	Sterimol/B1: 2.10495	Sterimol/B2: 2.12987	Sterimol/B3: 3.29635
Sterimol/B4: 7.2683	Sterimol/L: 12.0051

Surface and Volume Properties
Accessible surface: 393.708	Positive charged surface: 226.781	Negative charged surface: 158.832	Volume: 206.125
Hydrophobic surface: 353.779	Hydrophilic surface: 39.929

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.