MMsINC Database Search


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MMsINC code: MMs03140250

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

Oc1ccc(cc1)-c1nc2c(cc1)cccc2

InChI:

InChI=1/C15H11NO/c17-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)16-15/h1-10,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1551 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -4.00665	SlogP: 3.6074	Reactive groups: 0

Topological Properties
Globularity: 0.00196982	Sterimol/B1: 2.097	Sterimol/B2: 2.24461	Sterimol/B3: 3.96639
Sterimol/B4: 4.53839	Sterimol/L: 14.7718

Surface and Volume Properties
Accessible surface: 442.009	Positive charged surface: 226.413	Negative charged surface: 204.525	Volume: 219.125
Hydrophobic surface: 371.063	Hydrophilic surface: 70.946

Pharmacophoric Properties
Hydrogen bond donors: 1	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.