MMsINC Database Search


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MMsINC code: MMs00602832

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)c2ccccc2)c1C

InChI:

InChI=1/C20H15N3O2/c1-13-15(20-23-18-17(25-20)11-6-12-21-18)9-5-10-16(13)22-19(24)14-7-3-2-4-8-14/h2-12H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.002 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -7.28249	SlogP: 4.45052	Reactive groups: 0

Topological Properties
Globularity: 0.0199101	Sterimol/B1: 2.76829	Sterimol/B2: 3.21821	Sterimol/B3: 3.73117
Sterimol/B4: 6.81039	Sterimol/L: 18.5384

Surface and Volume Properties
Accessible surface: 573.396	Positive charged surface: 329.745	Negative charged surface: 243.651	Volume: 310.75
Hydrophobic surface: 486.447	Hydrophilic surface: 86.949

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.