MMsINC Database Search


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MMsINC code: MMs03218362

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

OCn1c2c(c3c1cncc3)cccc2

InChI:

InChI=1/C12H10N2O/c15-8-14-11-4-2-1-3-9(11)10-5-6-13-7-12(10)14/h1-7,15H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8088 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -1.66029	SlogP: 2.4057	Reactive groups: 0

Topological Properties
Globularity: 0.0284566	Sterimol/B1: 2.31718	Sterimol/B2: 2.79814	Sterimol/B3: 2.99489
Sterimol/B4: 7.00211	Sterimol/L: 11.2039

Surface and Volume Properties
Accessible surface: 395.84	Positive charged surface: 245.415	Negative charged surface: 139.568	Volume: 194.625
Hydrophobic surface: 318.86	Hydrophilic surface: 76.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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.