MMsINC Database Search


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MMsINC code: MMs00588476

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)Cc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8095 kcal/mol

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

Topological Properties
Globularity: 0.0443649	Sterimol/B1: 2.8791	Sterimol/B2: 3.2409	Sterimol/B3: 4.11972
Sterimol/B4: 9.41996	Sterimol/L: 15.8586

Surface and Volume Properties
Accessible surface: 598.93	Positive charged surface: 362.91	Negative charged surface: 236.02	Volume: 314.125
Hydrophobic surface: 499.854	Hydrophilic surface: 99.076

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.