MMsINC Database Search


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MMsINC code: MMs02412088

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

O=C(c1ccccc1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C14H10N2O/c17-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)15-16-13/h1-9H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4645 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -3.89333	SlogP: 2.7939	Reactive groups: 0

Topological Properties
Globularity: 1.61127e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09888	Sterimol/B3: 3.77929
Sterimol/B4: 4.34648	Sterimol/L: 14.3969

Surface and Volume Properties
Accessible surface: 430.077	Positive charged surface: 223.791	Negative charged surface: 200.447	Volume: 213.75
Hydrophobic surface: 347.041	Hydrophilic surface: 83.036

Pharmacophoric Properties
Hydrogen bond donors: 2	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.