MMsINC Database Search


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MMsINC code: MMs00688193

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(OC)cc2)c(cc1)C

InChI:

InChI=1/C21H17N3O3/c1-13-5-6-15(21-24-19-18(27-21)4-3-11-22-19)12-17(13)23-20(25)14-7-9-16(26-2)10-8-14/h3-12H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.151 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -7.33287	SlogP: 4.45912	Reactive groups: 0

Topological Properties
Globularity: 0.0116902	Sterimol/B1: 2.3739	Sterimol/B2: 2.7427	Sterimol/B3: 3.21394
Sterimol/B4: 9.57653	Sterimol/L: 20.06

Surface and Volume Properties
Accessible surface: 631.556	Positive charged surface: 400.131	Negative charged surface: 231.425	Volume: 337.125
Hydrophobic surface: 530.048	Hydrophilic surface: 101.508

Pharmacophoric Properties
Hydrogen bond donors: 1	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.