MMsINC Database Search


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MMsINC code: MMs00656828

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cccnc3)c(cc1)C)cc(OC)cc2

InChI:

InChI=1/C21H17N3O3/c1-13-5-6-14(10-17(13)23-20(25)15-4-3-9-22-12-15)21-24-18-11-16(26-2)7-8-19(18)27-21/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)=105.49 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.62325	SlogP: 4.45912	Reactive groups: 0

Topological Properties
Globularity: 0.007869	Sterimol/B1: 2.52375	Sterimol/B2: 2.6675	Sterimol/B3: 2.69735
Sterimol/B4: 9.60248	Sterimol/L: 19.6051

Surface and Volume Properties
Accessible surface: 633.424	Positive charged surface: 412.835	Negative charged surface: 220.59	Volume: 337.875
Hydrophobic surface: 538.486	Hydrophilic surface: 94.938

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.