MMsINC Database Search


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MMsINC code: MMs01943411

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)Nc1cc2nccnc2cc1

InChI:

InChI=1/C17H13N3O3/c21-17(11-1-4-15-16(9-11)23-8-7-22-15)20-12-2-3-13-14(10-12)19-6-5-18-13/h1-6,9-10H,7-8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.345 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -2.90367	SlogP: 2.6533	Reactive groups: 0

Topological Properties
Globularity: 0.0171825	Sterimol/B1: 2.34713	Sterimol/B2: 2.91268	Sterimol/B3: 3.73165
Sterimol/B4: 5.46397	Sterimol/L: 18.4934

Surface and Volume Properties
Accessible surface: 528.577	Positive charged surface: 365.568	Negative charged surface: 163.009	Volume: 276.875
Hydrophobic surface: 428.842	Hydrophilic surface: 99.735

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.