MMsINC Database Search


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MMsINC code: MMs00600425

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C20H15N3O2/c24-18(13-14-5-2-1-3-6-14)22-16-10-8-15(9-11-16)20-23-19-17(25-20)7-4-12-21-19/h1-12H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7577 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -7.18349	SlogP: 4.07097	Reactive groups: 0

Topological Properties
Globularity: 0.0306121	Sterimol/B1: 2.42469	Sterimol/B2: 3.42677	Sterimol/B3: 4.14847
Sterimol/B4: 6.83269	Sterimol/L: 19.3206

Surface and Volume Properties
Accessible surface: 604.701	Positive charged surface: 364.832	Negative charged surface: 239.87	Volume: 312.375
Hydrophobic surface: 502.991	Hydrophilic surface: 101.71

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.