MMsINC Database Search


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MMsINC code: MMs00095602

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

OCc1[nH]c2c(n1)cc1c(c2)cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8543 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -3.2853	SlogP: 2.4748	Reactive groups: 0

Topological Properties
Globularity: 0.00594931	Sterimol/B1: 2.37369	Sterimol/B2: 2.37643	Sterimol/B3: 3.19732
Sterimol/B4: 4.87005	Sterimol/L: 13.7169

Surface and Volume Properties
Accessible surface: 411.005	Positive charged surface: 245.717	Negative charged surface: 154.217	Volume: 191.25
Hydrophobic surface: 300.799	Hydrophilic surface: 110.206

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.