MMsINC Database Search


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MMsINC code: MMs02712569

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(CC)c1ccccc1NC(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0535 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.31554	SlogP: 3.0684	Reactive groups: 0

Topological Properties
Globularity: 0.0401427	Sterimol/B1: 2.01927	Sterimol/B2: 3.42772	Sterimol/B3: 3.73754
Sterimol/B4: 8.89829	Sterimol/L: 15.3943

Surface and Volume Properties
Accessible surface: 549.976	Positive charged surface: 386.365	Negative charged surface: 163.611	Volume: 267.625
Hydrophobic surface: 439.555	Hydrophilic surface: 110.421

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.