MMsINC Database Search


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MMsINC code: MMs00615198

Type: Neutral
Formula: C₂₂H₁₆N₄

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1cc2ncn(c2cc1)-c1ccccc1

InChI:

InChI=1/C22H16N4/c1-2-6-18(7-3-1)26-15-25-21-12-17(10-11-22(21)26)23-13-16-14-24-20-9-5-4-8-19(16)20/h1-15,24H/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3469 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -5.73709	SlogP: 5.2574	Reactive groups: 0

Topological Properties
Globularity: 0.0366845	Sterimol/B1: 3.37739	Sterimol/B2: 3.49052	Sterimol/B3: 3.98656
Sterimol/B4: 5.57277	Sterimol/L: 19.1041

Surface and Volume Properties
Accessible surface: 607.872	Positive charged surface: 335.492	Negative charged surface: 266.226	Volume: 335
Hydrophobic surface: 513.296	Hydrophilic surface: 94.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.