MMsINC Database Search


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MMsINC code: MMs00480621

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C14H10N2O2/c1-2-6-16-8-11(15-14(16)3-1)10-4-5-12-13(7-10)18-9-17-12/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5344 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -2.966	SlogP: 2.7763	Reactive groups: 0

Topological Properties
Globularity: 0.00503088	Sterimol/B1: 2.34385	Sterimol/B2: 2.64703	Sterimol/B3: 3.10213
Sterimol/B4: 5.24773	Sterimol/L: 15.1803

Surface and Volume Properties
Accessible surface: 445.876	Positive charged surface: 256.714	Negative charged surface: 189.162	Volume: 220.125
Hydrophobic surface: 362.212	Hydrophilic surface: 83.664

Pharmacophoric Properties
Hydrogen bond donors: 0	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.