MMsINC Database Search


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MMsINC code: MMs01263209

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C(N\N=C\c1ccc(N(c2ccccc2)c2ccccc2)cc1)N

InChI:

InChI=1/C20H18N4O/c21-20(25)23-22-15-16-11-13-19(14-12-16)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,(H3,21,23,25)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8403 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -5.29259	SlogP: 4.1586	Reactive groups: 0

Topological Properties
Globularity: 0.116555	Sterimol/B1: 2.42869	Sterimol/B2: 3.41938	Sterimol/B3: 4.86753
Sterimol/B4: 9.62223	Sterimol/L: 16.8113

Surface and Volume Properties
Accessible surface: 605.744	Positive charged surface: 350.291	Negative charged surface: 255.453	Volume: 326.875
Hydrophobic surface: 442.732	Hydrophilic surface: 163.012

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.