MMsINC Database Search


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MMsINC code: MMs01961662

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

o1c2cccnc2nc1-c1ccc(cc1)CNC(=O)\C=C\c1occc1

InChI:

InChI=1/C20H15N3O3/c24-18(10-9-16-3-2-12-25-16)22-13-14-5-7-15(8-6-14)20-23-19-17(26-20)4-1-11-21-19/h1-12H,13H2,(H,22,24)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6171 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -7.32345	SlogP: 4.0788	Reactive groups: 0

Topological Properties
Globularity: 0.0332283	Sterimol/B1: 3.3426	Sterimol/B2: 3.8736	Sterimol/B3: 4.09776
Sterimol/B4: 5.70053	Sterimol/L: 21.7628

Surface and Volume Properties
Accessible surface: 636.734	Positive charged surface: 364.647	Negative charged surface: 272.088	Volume: 322.75
Hydrophobic surface: 513.491	Hydrophilic surface: 123.243

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.