MMsINC Database Search


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MMsINC code: MMs00439483

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C1N(CCO)C(=Nc2c1cccc2)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H17N3O2/c24-12-11-23-19(22-18-8-4-2-6-16(18)20(23)25)10-9-14-13-21-17-7-3-1-5-15(14)17/h1-10,13,21,24H,11-12H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2769 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.44654	SlogP: 3.3594	Reactive groups: 0

Topological Properties
Globularity: 0.0235176	Sterimol/B1: 3.04392	Sterimol/B2: 3.18981	Sterimol/B3: 3.66934
Sterimol/B4: 8.07235	Sterimol/L: 16.5937

Surface and Volume Properties
Accessible surface: 579.82	Positive charged surface: 336.782	Negative charged surface: 237.195	Volume: 317
Hydrophobic surface: 453.395	Hydrophilic surface: 126.425

Pharmacophoric Properties
Hydrogen bond donors: 2	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.