MMsINC Database Search


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MMsINC code: MMs01880898

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

Oc1cc2nc([nH]c2cc1)Cc1ccccc1

InChI:

InChI=1/C14H12N2O/c17-11-6-7-12-13(9-11)16-14(15-12)8-10-4-2-1-3-5-10/h1-7,9,17H,8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.704 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.07738	SlogP: 2.85927	Reactive groups: 0

Topological Properties
Globularity: 0.1039	Sterimol/B1: 2.75852	Sterimol/B2: 3.05503	Sterimol/B3: 4.59354
Sterimol/B4: 5.09101	Sterimol/L: 13.2013

Surface and Volume Properties
Accessible surface: 453.722	Positive charged surface: 272.806	Negative charged surface: 180.917	Volume: 219.75
Hydrophobic surface: 362.074	Hydrophilic surface: 91.648

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.