MMsINC Database Search


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MMsINC code: MMs02901936

Type: Neutral
Formula: C₁₃H₁₄N₄

SMILES:

n1c2c(n(C)c1N(C)C)c1c(nccc1)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4879 kcal/mol

Physical Properties
Molecular Weight: 226.283 g/mol	logS: -2.81628	SlogP: 2.5467	Reactive groups: 0

Topological Properties
Globularity: 0.0502995	Sterimol/B1: 1.969	Sterimol/B2: 2.92537	Sterimol/B3: 3.58464
Sterimol/B4: 7.1595	Sterimol/L: 13.5531

Surface and Volume Properties
Accessible surface: 434.297	Positive charged surface: 331.298	Negative charged surface: 97.6001	Volume: 224.375
Hydrophobic surface: 392.237	Hydrophilic surface: 42.06

Pharmacophoric Properties
Hydrogen bond donors: 0	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.