MMsINC Database Search


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MMsINC code: MMs00927682

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NCc1ncccc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H17N3O2/c20-15(18-11-9-13-6-2-1-3-7-13)16(21)19-12-14-8-4-5-10-17-14/h1-8,10H,9,11-12H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0809 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.42773	SlogP: 1.32307	Reactive groups: 0

Topological Properties
Globularity: 0.0482568	Sterimol/B1: 3.06507	Sterimol/B2: 3.09785	Sterimol/B3: 4.20675
Sterimol/B4: 4.41129	Sterimol/L: 18.9819

Surface and Volume Properties
Accessible surface: 569.423	Positive charged surface: 358.399	Negative charged surface: 211.024	Volume: 280.75
Hydrophobic surface: 446.832	Hydrophilic surface: 122.591

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.