MMsINC Database Search


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MMsINC code: MMs00807633

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)Cc2ccccc2)cc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.281 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.12819	SlogP: 3.51507	Reactive groups: 0

Topological Properties
Globularity: 0.0374682	Sterimol/B1: 2.36575	Sterimol/B2: 3.3157	Sterimol/B3: 4.31139
Sterimol/B4: 6.99087	Sterimol/L: 19.5732

Surface and Volume Properties
Accessible surface: 613.554	Positive charged surface: 384.218	Negative charged surface: 229.336	Volume: 322.25
Hydrophobic surface: 521.78	Hydrophilic surface: 91.774

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.