MMsINC Database Search


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MMsINC code: MMs00591347

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

Oc1ccc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C21H17N3O/c1-14-5-4-6-15(13-14)20-23-19-8-3-2-7-18(19)21(24-20)22-16-9-11-17(25)12-10-16/h2-13,25H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1366 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.86363	SlogP: 5.05442	Reactive groups: 0

Topological Properties
Globularity: 0.0242349	Sterimol/B1: 2.71439	Sterimol/B2: 2.929	Sterimol/B3: 4.81982
Sterimol/B4: 8.87307	Sterimol/L: 14.6554

Surface and Volume Properties
Accessible surface: 570.986	Positive charged surface: 323.739	Negative charged surface: 237.621	Volume: 321.625
Hydrophobic surface: 479.738	Hydrophilic surface: 91.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.