MMsINC Database Search


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MMsINC code: MMs01681901

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

Oc1ccccc1C(=O)c1cc(n(c1)C)C=1NC(=O)c2c(N=1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2532 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -4.16036	SlogP: 3.1426	Reactive groups: 0

Topological Properties
Globularity: 0.0428422	Sterimol/B1: 2.00039	Sterimol/B2: 3.5226	Sterimol/B3: 4.20928
Sterimol/B4: 7.099	Sterimol/L: 18.5101

Surface and Volume Properties
Accessible surface: 592.414	Positive charged surface: 332.215	Negative charged surface: 260.198	Volume: 318.625
Hydrophobic surface: 436.298	Hydrophilic surface: 156.116

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.