MMsINC Database Search


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MMsINC code: MMs00675666

Type: Neutral
Formula: C₂₂H₁₇N₄O₂-

SMILES:

O(N[C-](N)c1ncccc1)C(=O)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H17N4O2/c23-21(19-12-6-7-13-24-19)26-28-22(27)17-14-20(15-8-2-1-3-9-15)25-18-11-5-4-10-16(17)18/h1-14,26H,23H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.09 kcal/mol

Physical Properties
Molecular Weight: 369.404 g/mol	logS: -4.83916	SlogP: 3.45469	Reactive groups: 0

Topological Properties
Globularity: 0.00220307	Sterimol/B1: 2.12939	Sterimol/B2: 2.25295	Sterimol/B3: 2.48457
Sterimol/B4: 11.3508	Sterimol/L: 17.9447

Surface and Volume Properties
Accessible surface: 645.417	Positive charged surface: 351.827	Negative charged surface: 282.518	Volume: 350.625
Hydrophobic surface: 514.892	Hydrophilic surface: 130.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.