MMsINC Database Search


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MMsINC code: MMs00633248

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(C)c1cc(NC(=O)NCc2cccnc2)ccc1OC

InChI:

InChI=1/C15H17N3O3/c1-20-13-6-5-12(8-14(13)21-2)18-15(19)17-10-11-4-3-7-16-9-11/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)=59.9289 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.03871	SlogP: 2.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0318325	Sterimol/B1: 1.969	Sterimol/B2: 3.43916	Sterimol/B3: 3.48061
Sterimol/B4: 7.55104	Sterimol/L: 17.8261

Surface and Volume Properties
Accessible surface: 555.432	Positive charged surface: 428.754	Negative charged surface: 126.679	Volume: 276
Hydrophobic surface: 451.012	Hydrophilic surface: 104.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.