MMsINC Database Search


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MMsINC code: MMs00833696

Type: Neutral
Formula: C₁₃H₁₄N₄

SMILES:

[nH]1c2c(ncnc2N(C)C)c2cc(ccc12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7989 kcal/mol

Physical Properties
Molecular Weight: 226.283 g/mol	logS: -3.10571	SlogP: 2.48552	Reactive groups: 0

Topological Properties
Globularity: 0.0239715	Sterimol/B1: 2.82467	Sterimol/B2: 2.96981	Sterimol/B3: 4.67159
Sterimol/B4: 4.86773	Sterimol/L: 14.1146

Surface and Volume Properties
Accessible surface: 447.462	Positive charged surface: 326.726	Negative charged surface: 115.108	Volume: 226.375
Hydrophobic surface: 367.499	Hydrophilic surface: 79.963

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.