MMsINC Database Search


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MMsINC code: MMs03397584

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

Oc1ccc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C14H12N2O/c1-9-2-7-12-13(8-9)16-14(15-12)10-3-5-11(17)6-4-10/h2-8,17H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6173 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.60221	SlogP: 3.24392	Reactive groups: 0

Topological Properties
Globularity: 0.00534114	Sterimol/B1: 2.08509	Sterimol/B2: 2.50787	Sterimol/B3: 2.94654
Sterimol/B4: 5.14525	Sterimol/L: 15.445

Surface and Volume Properties
Accessible surface: 453.822	Positive charged surface: 260.734	Negative charged surface: 193.088	Volume: 219.75
Hydrophobic surface: 368.107	Hydrophilic surface: 85.715

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.