MMsINC Database Search


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MMsINC code: MMs00102090

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

[nH]1c2c(nc1-c1ccc(N)cc1)cc(N)cc2C

InChI:

InChI=1/C14H14N4/c1-8-6-11(16)7-12-13(8)18-14(17-12)9-2-4-10(15)5-3-9/h2-7H,15-16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6253 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -4.09247	SlogP: 2.70272	Reactive groups: 0

Topological Properties
Globularity: 0.00345081	Sterimol/B1: 1.969	Sterimol/B2: 2.10532	Sterimol/B3: 2.51194
Sterimol/B4: 6.85669	Sterimol/L: 15.3821

Surface and Volume Properties
Accessible surface: 466.139	Positive charged surface: 297.583	Negative charged surface: 168.556	Volume: 237.375
Hydrophobic surface: 317.371	Hydrophilic surface: 148.768

Pharmacophoric Properties
Hydrogen bond donors: 4	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.