MMsINC Database Search


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MMsINC code: MMs02109453

Type: Neutral
Formula: C₁₈H₁₂N₂O₃

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)-c1nc(ccn1)C=O

InChI:

InChI=1/C18H12N2O3/c21-12-15-10-11-19-17(20-15)13-6-8-16(9-7-13)23-18(22)14-4-2-1-3-5-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0665 kcal/mol

Physical Properties
Molecular Weight: 304.305 g/mol	logS: -5.24649	SlogP: 3.1753	Reactive groups: 1

Topological Properties
Globularity: 0.0339327	Sterimol/B1: 3.40333	Sterimol/B2: 3.50919	Sterimol/B3: 4.39158
Sterimol/B4: 4.44887	Sterimol/L: 18.4683

Surface and Volume Properties
Accessible surface: 556.291	Positive charged surface: 315.923	Negative charged surface: 235.06	Volume: 284.625
Hydrophobic surface: 431.148	Hydrophilic surface: 125.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.