MMsINC Database Search


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MMsINC code: MMs01921718

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C/1N(Cc2ccc(cc2)C)C(=O)N\C\1=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H17N3O2/c1-13-6-8-14(9-7-13)12-23-19(24)18(22-20(23)25)10-15-11-21-17-5-3-2-4-16(15)17/h2-11,21H,12H2,1H3,(H,22,25)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0821 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.90548	SlogP: 3.83562	Reactive groups: 0

Topological Properties
Globularity: 0.0489213	Sterimol/B1: 2.33268	Sterimol/B2: 2.45802	Sterimol/B3: 4.97757
Sterimol/B4: 7.46558	Sterimol/L: 17.1972

Surface and Volume Properties
Accessible surface: 574.723	Positive charged surface: 334.215	Negative charged surface: 234.762	Volume: 318.25
Hydrophobic surface: 438.957	Hydrophilic surface: 135.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.