MMsINC Database Search


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MMsINC code: MMs01084836

Type: Neutral
Formula: C₁₃H₁₄N₄

SMILES:

[nH]1c2c(nc(nc2N(C)C)C)c2c1cccc2

InChI:

InChI=1/C13H14N4/c1-8-14-11-9-6-4-5-7-10(9)16-12(11)13(15-8)17(2)3/h4-7,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9608 kcal/mol

Physical Properties
Molecular Weight: 226.283 g/mol	logS: -2.62408	SlogP: 2.48552	Reactive groups: 0

Topological Properties
Globularity: 0.0319055	Sterimol/B1: 2.29074	Sterimol/B2: 2.86652	Sterimol/B3: 2.98621
Sterimol/B4: 8.12598	Sterimol/L: 12.6625

Surface and Volume Properties
Accessible surface: 451.94	Positive charged surface: 315.089	Negative charged surface: 130.764	Volume: 226
Hydrophobic surface: 400.753	Hydrophilic surface: 51.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.