MMsINC Database Search


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MMsINC code: MMs00669454

Type: Neutral
Formula: C₂₁H₁₅N₃O₄

SMILES:

o1nc(NC(=O)c2cc(nc3c2cccc3)-c2cc3OCOc3cc2)cc1C

InChI:

InChI=1/C21H15N3O4/c1-12-8-20(24-28-12)23-21(25)15-10-17(22-16-5-3-2-4-14(15)16)13-6-7-18-19(9-13)27-11-26-18/h2-10H,11H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.248 kcal/mol

Physical Properties
Molecular Weight: 373.368 g/mol	logS: -5.56469	SlogP: 4.17922	Reactive groups: 0

Topological Properties
Globularity: 0.0045525	Sterimol/B1: 2.26417	Sterimol/B2: 2.72835	Sterimol/B3: 3.30148
Sterimol/B4: 9.26574	Sterimol/L: 18.8502

Surface and Volume Properties
Accessible surface: 611.01	Positive charged surface: 332.809	Negative charged surface: 268.169	Volume: 335.125
Hydrophobic surface: 464.748	Hydrophilic surface: 146.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.