MMsINC Database Search


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MMsINC code: MMs00752134

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

O=C1N(CC(=O)Nc2cc(nc3c2cccc3)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H15N3O3/c1-12-10-17(15-8-4-5-9-16(15)21-12)22-18(24)11-23-19(25)13-6-2-3-7-14(13)20(23)26/h2-10H,11H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1406 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -4.83309	SlogP: 2.77792	Reactive groups: 0

Topological Properties
Globularity: 0.0531958	Sterimol/B1: 1.97635	Sterimol/B2: 3.85638	Sterimol/B3: 4.27683
Sterimol/B4: 8.34996	Sterimol/L: 17.6186

Surface and Volume Properties
Accessible surface: 586.482	Positive charged surface: 327.23	Negative charged surface: 254.415	Volume: 316.25
Hydrophobic surface: 458.076	Hydrophilic surface: 128.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.