MMsINC Database Search


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MMsINC code: MMs00480525

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

Oc1c2cc(ccc2nc2c1cccc2N)C

InChI:

InChI=1/C14H12N2O/c1-8-5-6-12-10(7-8)14(17)9-3-2-4-11(15)13(9)16-12/h2-7H,15H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.99 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.65295	SlogP: 2.98422	Reactive groups: 0

Topological Properties
Globularity: 0.00781463	Sterimol/B1: 2.14153	Sterimol/B2: 2.50813	Sterimol/B3: 4.20194
Sterimol/B4: 4.75361	Sterimol/L: 13.3257

Surface and Volume Properties
Accessible surface: 430.086	Positive charged surface: 263.525	Negative charged surface: 155.933	Volume: 217.875
Hydrophobic surface: 314.995	Hydrophilic surface: 115.091

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.