MMsINC Database Search


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MMsINC code: MMs02688000

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(C)c1ccc(NC(=O)NCCc2ccncc2)cc1

InChI:

InChI=1/C15H17N3O2/c1-20-14-4-2-13(3-5-14)18-15(19)17-11-8-12-6-9-16-10-7-12/h2-7,9-10H,8,11H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5517 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.0498	SlogP: 2.45437	Reactive groups: 0

Topological Properties
Globularity: 0.0356776	Sterimol/B1: 3.38436	Sterimol/B2: 3.73438	Sterimol/B3: 3.8178
Sterimol/B4: 4.13745	Sterimol/L: 18.5987

Surface and Volume Properties
Accessible surface: 544.137	Positive charged surface: 397.077	Negative charged surface: 147.06	Volume: 270.375
Hydrophobic surface: 450.303	Hydrophilic surface: 93.834

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.