MMsINC Database Search


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MMsINC code: MMs01940807

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\NC)c1ccccc1

InChI:

InChI=1/C17H14N2O2/c1-18-11-15-13-9-5-6-10-14(13)16(20)19(17(15)21)12-7-3-2-4-8-12/h2-11,18H,1H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.488 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.80769	SlogP: 2.4339	Reactive groups: 0

Topological Properties
Globularity: 0.077158	Sterimol/B1: 2.38781	Sterimol/B2: 3.48235	Sterimol/B3: 3.71367
Sterimol/B4: 9.98159	Sterimol/L: 13.9045

Surface and Volume Properties
Accessible surface: 507.893	Positive charged surface: 307.807	Negative charged surface: 200.086	Volume: 268.875
Hydrophobic surface: 448.628	Hydrophilic surface: 59.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01940808
IBS-ZINC05343817