MMsINC Database Search


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MMsINC code: MMs02198968

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccncc3)c(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2163 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.57287	SlogP: 4.45052	Reactive groups: 0

Topological Properties
Globularity: 0.010349	Sterimol/B1: 2.46261	Sterimol/B2: 2.50528	Sterimol/B3: 2.82059
Sterimol/B4: 9.38869	Sterimol/L: 17.6297

Surface and Volume Properties
Accessible surface: 590.823	Positive charged surface: 359.212	Negative charged surface: 231.611	Volume: 313
Hydrophobic surface: 505.907	Hydrophilic surface: 84.916

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.