MMsINC Database Search


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MMsINC code: MMs00104609

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2c(nc1-c1ccccc1C)cc(NC(=O)c1cccnc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9804 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.88632	SlogP: 4.45052	Reactive groups: 0

Topological Properties
Globularity: 0.01632	Sterimol/B1: 2.15257	Sterimol/B2: 2.62835	Sterimol/B3: 3.48434
Sterimol/B4: 6.39911	Sterimol/L: 19.9436

Surface and Volume Properties
Accessible surface: 580.593	Positive charged surface: 352.947	Negative charged surface: 227.647	Volume: 313.5
Hydrophobic surface: 499.518	Hydrophilic surface: 81.075

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.