MMsINC Database Search


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MMsINC code: MMs00786105

Type: Neutral
Formula: C₂₃H₁₅N₃O₃

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C#C

InChI:

InChI=1/C23H15N3O3/c1-2-15-5-3-7-18(11-15)25-21(27)17-8-9-19-20(12-17)23(29)26(22(19)28)14-16-6-4-10-24-13-16/h1,3-13H,14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7747 kcal/mol

Physical Properties
Molecular Weight: 381.391 g/mol	logS: -5.30669	SlogP: 3.37781	Reactive groups: 0

Topological Properties
Globularity: 0.0490722	Sterimol/B1: 2.42945	Sterimol/B2: 3.25662	Sterimol/B3: 5.03776
Sterimol/B4: 7.45785	Sterimol/L: 18.9948

Surface and Volume Properties
Accessible surface: 644.801	Positive charged surface: 348.044	Negative charged surface: 296.757	Volume: 359.75
Hydrophobic surface: 515.015	Hydrophilic surface: 129.786

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.