MMsINC Database Search


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MMsINC code: MMs02547316

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC(=O)\C=C\c1n2c(nc1-c1ccccc1)C(=CC=C2)C

InChI:

InChI=1/C17H14N2O2/c1-12-6-5-11-19-14(9-10-15(20)21)16(18-17(12)19)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2187 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.65599	SlogP: 3.5355	Reactive groups: 0

Topological Properties
Globularity: 0.0528384	Sterimol/B1: 3.00772	Sterimol/B2: 3.175	Sterimol/B3: 3.27603
Sterimol/B4: 7.58191	Sterimol/L: 13.3093

Surface and Volume Properties
Accessible surface: 512.275	Positive charged surface: 282.811	Negative charged surface: 229.464	Volume: 268.625
Hydrophobic surface: 410.94	Hydrophilic surface: 101.335

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02547317
OAKWOOD-ZINC02599596