MMsINC Database Search


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MMsINC code: MMs00458139

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C=1N=C(NC(=O)C=1)c1ccccc1)cccc2

InChI:

InChI=1/C20H15N3O3/c1-23-15-10-6-5-9-13(15)18(25)17(20(23)26)14-11-16(24)22-19(21-14)12-7-3-2-4-8-12/h2-11,25H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0666 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -4.93563	SlogP: 2.3926	Reactive groups: 0

Topological Properties
Globularity: 0.0797655	Sterimol/B1: 2.33797	Sterimol/B2: 2.4036	Sterimol/B3: 5.13798
Sterimol/B4: 7.96742	Sterimol/L: 16.9264

Surface and Volume Properties
Accessible surface: 571.295	Positive charged surface: 327.443	Negative charged surface: 243.852	Volume: 315.125
Hydrophobic surface: 436.237	Hydrophilic surface: 135.058

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.