MMsINC Database Search


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MMsINC code: MMs03267898

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

OC=1NC(Cc2c3c([nH]c2)cccc3)C(=O)C=1C(=O)C

InChI:

InChI=1/C15H14N2O3/c1-8(18)13-14(19)12(17-15(13)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7,12,16-17,20H,6H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7634 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -2.5411	SlogP: 1.60987	Reactive groups: 1

Topological Properties
Globularity: 0.0454976	Sterimol/B1: 2.66468	Sterimol/B2: 3.20656	Sterimol/B3: 4.68015
Sterimol/B4: 4.70402	Sterimol/L: 14.7335

Surface and Volume Properties
Accessible surface: 473.891	Positive charged surface: 289.623	Negative charged surface: 181.963	Volume: 250.5
Hydrophobic surface: 307.243	Hydrophilic surface: 166.648

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.