MMsINC Database Search


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MMsINC code: MMs00087975

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cccnc3)ccc1)cc(cc2C)C

InChI:

InChI=1/C21H17N3O2/c1-13-9-14(2)19-18(10-13)24-21(26-19)15-5-3-7-17(11-15)23-20(25)16-6-4-8-22-12-16/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)=94.1684 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.04679	SlogP: 4.75894	Reactive groups: 0

Topological Properties
Globularity: 0.0120494	Sterimol/B1: 2.17314	Sterimol/B2: 2.47319	Sterimol/B3: 3.01235
Sterimol/B4: 9.76879	Sterimol/L: 17.8702

Surface and Volume Properties
Accessible surface: 625.084	Positive charged surface: 389.169	Negative charged surface: 235.915	Volume: 331.625
Hydrophobic surface: 537.14	Hydrophilic surface: 87.944

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.