MMsINC Database Search


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MMsINC code: MMs00016496

Type: Neutral
Formula: C₂₀H₁₄N₂O₃

SMILES:

O1C2=CC(=N)C=CC2=C(c2c1cc(N)cc2)c1ccccc1C(O)=O

InChI:

InChI=1/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,22H2,(H,23,24)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.941 kcal/mol

Physical Properties
Molecular Weight: 330.343 g/mol	logS: -5.61919	SlogP: 3.45206	Reactive groups: 0

Topological Properties
Globularity: 0.18845	Sterimol/B1: 1.84971	Sterimol/B2: 3.61977	Sterimol/B3: 5.60629
Sterimol/B4: 11.0224	Sterimol/L: 12.7871

Surface and Volume Properties
Accessible surface: 540.13	Positive charged surface: 316.81	Negative charged surface: 221.079	Volume: 305
Hydrophobic surface: 348.117	Hydrophilic surface: 192.013

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00016497
ACROSORGANICS-ZINC03999322