MMsINC Database Search


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MMsINC code: MMs03212669

Type: Neutral
Formula: C₁₄H₁₆N₄

SMILES:

N(C)c1ccc(N=Nc2ccc(NC)cc2)cc1

InChI:

InChI=1/C14H16N4/c1-15-11-3-7-13(8-4-11)17-18-14-9-5-12(16-2)6-10-14/h3-10,15-16H,1-2H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9357 kcal/mol

Physical Properties
Molecular Weight: 240.31 g/mol	logS: -2.8706	SlogP: 4.1854	Reactive groups: 0

Topological Properties
Globularity: 0.00436556	Sterimol/B1: 2.37519	Sterimol/B2: 2.37836	Sterimol/B3: 3.35887
Sterimol/B4: 4.96825	Sterimol/L: 18.2668

Surface and Volume Properties
Accessible surface: 508.51	Positive charged surface: 352.791	Negative charged surface: 155.719	Volume: 247.875
Hydrophobic surface: 462.031	Hydrophilic surface: 46.479

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.