MMsINC Database Search


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MMsINC code: MMs02674270

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(C)c1cc(C)c(NC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C15H17N3O2/c1-11-8-13(20-2)5-6-14(11)18-15(19)17-10-12-4-3-7-16-9-12/h3-9H,10H2,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8852 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.1488	SlogP: 2.98672	Reactive groups: 0

Topological Properties
Globularity: 0.0355113	Sterimol/B1: 2.12782	Sterimol/B2: 3.33767	Sterimol/B3: 3.81279
Sterimol/B4: 6.55643	Sterimol/L: 18.0157

Surface and Volume Properties
Accessible surface: 531.379	Positive charged surface: 385.471	Negative charged surface: 145.909	Volume: 267
Hydrophobic surface: 445.875	Hydrophilic surface: 85.504

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.