MMsINC Database Search


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MMsINC code: MMs02132421

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

o1nc(-c2ccccc2)c(CNC(=O)c2noc(c2)C)c1C

InChI:

InChI=1/C16H15N3O3/c1-10-8-14(18-21-10)16(20)17-9-13-11(2)22-19-15(13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2294 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.76649	SlogP: 3.14284	Reactive groups: 0

Topological Properties
Globularity: 0.0590526	Sterimol/B1: 2.76369	Sterimol/B2: 4.33477	Sterimol/B3: 4.80261
Sterimol/B4: 7.28243	Sterimol/L: 15.5777

Surface and Volume Properties
Accessible surface: 548.676	Positive charged surface: 275.965	Negative charged surface: 272.711	Volume: 278.75
Hydrophobic surface: 444.948	Hydrophilic surface: 103.728

Pharmacophoric Properties
Hydrogen bond donors: 1	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.