MMsINC Database Search


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MMsINC code: MMs01940808

Type: Tautomer
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)=132.185 kcal/mol

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

Topological Properties
Globularity: 0.0687205	Sterimol/B1: 2.41033	Sterimol/B2: 3.59425	Sterimol/B3: 3.69366
Sterimol/B4: 8.56832	Sterimol/L: 14.4591

Surface and Volume Properties
Accessible surface: 502.148	Positive charged surface: 300.891	Negative charged surface: 201.256	Volume: 268.625
Hydrophobic surface: 434.315	Hydrophilic surface: 67.833

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

search links for this molecule:

Parent related molecule:

MMs01940807
IBS-ZINC05343817