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MMsINC code: MMs02547484

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC(=O)\C=C\c1n2C=C(C=Cc2nc1-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5966 kcal/mol

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

Topological Properties
Globularity: 0.0464869	Sterimol/B1: 3.06861	Sterimol/B2: 3.09686	Sterimol/B3: 5.10555
Sterimol/B4: 5.51155	Sterimol/L: 14.8338

Surface and Volume Properties
Accessible surface: 512.022	Positive charged surface: 280.681	Negative charged surface: 231.342	Volume: 269.125
Hydrophobic surface: 402.853	Hydrophilic surface: 109.169

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

MMs02547485
OAKWOOD-ZINC02599661