MMsINC Database Search


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MMsINC code: MMs03500693

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=C1c2cc(Nc3ccccc3)ccc2NC=C1C(O)=O

InChI:

InChI=1/C16H12N2O3/c19-15-12-8-11(18-10-4-2-1-3-5-10)6-7-14(12)17-9-13(15)16(20)21/h1-9,18H,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2941 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -3.53341	SlogP: 3.0069	Reactive groups: 1

Topological Properties
Globularity: 0.0457707	Sterimol/B1: 2.9538	Sterimol/B2: 3.50852	Sterimol/B3: 3.5576
Sterimol/B4: 6.91385	Sterimol/L: 14.565

Surface and Volume Properties
Accessible surface: 491.059	Positive charged surface: 279.785	Negative charged surface: 211.274	Volume: 256.625
Hydrophobic surface: 319.513	Hydrophilic surface: 171.546

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

MMs03500694
PUBCHEM-ZINC06025687