MMsINC Database Search


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MMsINC code: MMs03547981

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n1ccccc1\C=N\CCCC\N=C\c1ncccc1

InChI:

InChI=1/C16H18N4/c1-3-11-19-15(7-1)13-17-9-5-6-10-18-14-16-8-2-4-12-20-16/h1-4,7-8,11-14H,5-6,9-10H2/b17-13+,18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8482 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -1.57408	SlogP: 2.7948	Reactive groups: 0

Topological Properties
Globularity: 0.0290341	Sterimol/B1: 2.34898	Sterimol/B2: 2.91272	Sterimol/B3: 3.21409
Sterimol/B4: 4.51979	Sterimol/L: 20.6181

Surface and Volume Properties
Accessible surface: 586.327	Positive charged surface: 428.932	Negative charged surface: 157.395	Volume: 280.5
Hydrophobic surface: 503.498	Hydrophilic surface: 82.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.