MMsINC Database Search


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MMsINC code: MMs01734823

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O(Cc1ccncc1)c1c2c([nH]c1O)cccc2

InChI:

InChI=1/C14H12N2O2/c17-14-13(11-3-1-2-4-12(11)16-14)18-9-10-5-7-15-8-6-10/h1-8,16-17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2705 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.18423	SlogP: 3.1139	Reactive groups: 0

Topological Properties
Globularity: 0.0164351	Sterimol/B1: 2.42693	Sterimol/B2: 2.56108	Sterimol/B3: 2.81641
Sterimol/B4: 7.05852	Sterimol/L: 14.0488

Surface and Volume Properties
Accessible surface: 464.739	Positive charged surface: 286.332	Negative charged surface: 173.413	Volume: 229.625
Hydrophobic surface: 366.274	Hydrophilic surface: 98.465

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.