MMsINC Database Search


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MMsINC code: MMs02668808

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC(=O)c1ccccc1\N=C\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H14N2O2/c1-11-14(12-6-2-5-9-16(12)19-11)10-18-15-8-4-3-7-13(15)17(20)21/h2-10,19H,1H3,(H,20,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4296 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.88231	SlogP: 3.92512	Reactive groups: 0

Topological Properties
Globularity: 0.0634481	Sterimol/B1: 2.14866	Sterimol/B2: 2.23678	Sterimol/B3: 4.44453
Sterimol/B4: 7.11062	Sterimol/L: 15.0659

Surface and Volume Properties
Accessible surface: 505.072	Positive charged surface: 296.289	Negative charged surface: 203.6	Volume: 272.25
Hydrophobic surface: 389.155	Hydrophilic surface: 115.917

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02668809
PUBCHEM-ZINC00384137