MMsINC Database Search


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MMsINC code: MMs02713134

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(CC)c1ccccc1NC(=O)Nc1ncccc1C

InChI:

InChI=1/C15H17N3O2/c1-3-20-13-9-5-4-8-12(13)17-15(19)18-14-11(2)7-6-10-16-14/h4-10H,3H2,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6037 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.84323	SlogP: 3.43272	Reactive groups: 0

Topological Properties
Globularity: 0.0242036	Sterimol/B1: 1.969	Sterimol/B2: 2.3893	Sterimol/B3: 3.64823
Sterimol/B4: 8.50532	Sterimol/L: 15.0844

Surface and Volume Properties
Accessible surface: 540.566	Positive charged surface: 370.387	Negative charged surface: 170.179	Volume: 267
Hydrophobic surface: 448.36	Hydrophilic surface: 92.206

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.