MMsINC Database Search


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MMsINC code: MMs02819046

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O(C(=O)C(=O)c1c2c([nH]c1-c1cccnc1)cccc2)C

InChI:

InChI=1/C16H12N2O3/c1-21-16(20)15(19)13-11-6-2-3-7-12(11)18-14(13)10-5-4-8-17-9-10/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7804 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -3.5249	SlogP: 2.5856	Reactive groups: 0

Topological Properties
Globularity: 0.103987	Sterimol/B1: 2.25509	Sterimol/B2: 2.41917	Sterimol/B3: 4.56753
Sterimol/B4: 8.72171	Sterimol/L: 13.6217

Surface and Volume Properties
Accessible surface: 508.254	Positive charged surface: 313.289	Negative charged surface: 190.11	Volume: 260.25
Hydrophobic surface: 405.429	Hydrophilic surface: 102.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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.