MMsINC Database Search


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MMsINC code: MMs03215611

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1cc2c3c([nH]c2cc1)c(c1c(c3)cncc1)C

InChI:

InChI=1/C16H12N2O/c1-9-12-4-5-17-8-10(12)6-14-13-7-11(19)2-3-15(13)18-16(9)14/h2-8,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0834 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.93972	SlogP: 3.88332	Reactive groups: 0

Topological Properties
Globularity: 0.00692364	Sterimol/B1: 2.08854	Sterimol/B2: 2.13843	Sterimol/B3: 2.50448
Sterimol/B4: 7.3969	Sterimol/L: 14.113

Surface and Volume Properties
Accessible surface: 452.029	Positive charged surface: 271.006	Negative charged surface: 157.932	Volume: 238.375
Hydrophobic surface: 369.645	Hydrophilic surface: 82.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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.