MMsINC Database Search


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MMsINC code: MMs00483223

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

OC(=O)C(NCc1ccccc1)Cc1nc[nH]c1

InChI:

InChI=1/C13H15N3O2/c17-13(18)12(6-11-8-14-9-16-11)15-7-10-4-2-1-3-5-10/h1-5,8-9,12,15H,6-7H2,(H,14,16)(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2217 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -1.70773	SlogP: 1.46157	Reactive groups: 0

Topological Properties
Globularity: 0.104287	Sterimol/B1: 3.31577	Sterimol/B2: 3.65877	Sterimol/B3: 4.22926
Sterimol/B4: 6.72932	Sterimol/L: 11.9286

Surface and Volume Properties
Accessible surface: 475.953	Positive charged surface: 311.48	Negative charged surface: 164.472	Volume: 237.375
Hydrophobic surface: 321.948	Hydrophilic surface: 154.005

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.