MMsINC Database Search


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MMsINC code: MMs00835948

Type: Neutral
Formula: C₂₃H₁₇N₃

SMILES:

[nH]1cc(c2c1cccc2)-c1nn(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H17N3/c1-3-9-17(10-4-1)21-16-26(18-11-5-2-6-12-18)25-23(21)20-15-24-22-14-8-7-13-19(20)22/h1-16,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9666 kcal/mol

Physical Properties
Molecular Weight: 335.41 g/mol	logS: -6.65025	SlogP: 5.6876	Reactive groups: 0

Topological Properties
Globularity: 0.067888	Sterimol/B1: 2.53134	Sterimol/B2: 2.89026	Sterimol/B3: 4.06312
Sterimol/B4: 10.7684	Sterimol/L: 15.2949

Surface and Volume Properties
Accessible surface: 601.98	Positive charged surface: 319.022	Negative charged surface: 277.151	Volume: 340.625
Hydrophobic surface: 536.536	Hydrophilic surface: 65.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.