MMsINC Database Search


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MMsINC code: MMs02974292

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O=C/1NC(=O)N\C\1=C/c1cc(n(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H17N3O2/c1-14-16(12-18-20(25)23-21(26)22-18)13-19(15-8-4-2-5-9-15)24(14)17-10-6-3-7-11-17/h2-13H,1H3,(H2,22,23,25,26)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6231 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.34941	SlogP: 3.63302	Reactive groups: 0

Topological Properties
Globularity: 0.0516581	Sterimol/B1: 1.969	Sterimol/B2: 3.38991	Sterimol/B3: 3.65743
Sterimol/B4: 9.70843	Sterimol/L: 15.5207

Surface and Volume Properties
Accessible surface: 577.689	Positive charged surface: 308.203	Negative charged surface: 269.487	Volume: 328.5
Hydrophobic surface: 417.668	Hydrophilic surface: 160.021

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.