MMsINC Database Search


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MMsINC code: MMs01743700

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1NC(C)C)-c1ccncc1

InChI:

InChI=1/C16H16N4/c1-11(2)18-16-13-5-3-4-6-14(13)19-15(20-16)12-7-9-17-10-8-12/h3-11H,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5496 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -4.32408	SlogP: 3.5121	Reactive groups: 0

Topological Properties
Globularity: 0.0511861	Sterimol/B1: 2.07872	Sterimol/B2: 2.72169	Sterimol/B3: 4.55533
Sterimol/B4: 9.56147	Sterimol/L: 12.7768

Surface and Volume Properties
Accessible surface: 505.565	Positive charged surface: 333.304	Negative charged surface: 162.091	Volume: 266.875
Hydrophobic surface: 411.308	Hydrophilic surface: 94.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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.