MMsINC Database Search


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MMsINC code: MMs00693057

Type: Neutral
Formula: C₂₁H₁₈N₆

SMILES:

N=C1N(c2ccccc2)C(=N)N(c2ccccc2)C(=N)N1c1ccccc1

InChI:

InChI=1/C21H18N6/c22-19-25(16-10-4-1-5-11-16)20(23)27(18-14-8-3-9-15-18)21(24)26(19)17-12-6-2-7-13-17/h1-15,22-24H/b22-19-,23-20-,24-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.498 kcal/mol

Physical Properties
Molecular Weight: 354.417 g/mol	logS: -6.18086	SlogP: 4.32411	Reactive groups: 0

Topological Properties
Globularity: 0.0934945	Sterimol/B1: 2.20737	Sterimol/B2: 2.45848	Sterimol/B3: 4.27352
Sterimol/B4: 11.6231	Sterimol/L: 14.0224

Surface and Volume Properties
Accessible surface: 576.165	Positive charged surface: 302.954	Negative charged surface: 273.211	Volume: 341
Hydrophobic surface: 473.664	Hydrophilic surface: 102.501

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.