MMsINC Database Search


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MMsINC code: MMs01605428

Type: Tautomer
Formula: C₁₇H₁₂N₂O₃

SMILES:

O=C1NC(=Nc2c1cccc2)\C=C\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H12N2O3/c20-16-13-3-1-2-4-14(13)18-15(19-16)10-7-11-5-8-12(9-6-11)17(21)22/h1-10H,(H,21,22)(H,18,19,20)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5981 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -4.43457	SlogP: 2.8716	Reactive groups: 0

Topological Properties
Globularity: 2.01941e-07	Sterimol/B1: 2.09763	Sterimol/B2: 2.10271	Sterimol/B3: 3.60629
Sterimol/B4: 5.40954	Sterimol/L: 18.0895

Surface and Volume Properties
Accessible surface: 526.024	Positive charged surface: 272.366	Negative charged surface: 253.658	Volume: 271
Hydrophobic surface: 346.945	Hydrophilic surface: 179.079

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01605427
ENAMINE-ZINC05266735