MMsINC Database Search


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MMsINC code: MMs02819653

Type: Neutral
Formula: C₁₀H₁₀N₄

SMILES:

n1c(cc(nc1C)N)-c1cccnc1

InChI:

InChI=1/C10H10N4/c1-7-13-9(5-10(11)14-7)8-3-2-4-12-6-8/h2-6H,1H3,(H2,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3297 kcal/mol

Physical Properties
Molecular Weight: 186.218 g/mol	logS: -1.44921	SlogP: 1.42922	Reactive groups: 0

Topological Properties
Globularity: 0.00860557	Sterimol/B1: 2.10166	Sterimol/B2: 2.22766	Sterimol/B3: 2.51193
Sterimol/B4: 6.96024	Sterimol/L: 11.917

Surface and Volume Properties
Accessible surface: 393.311	Positive charged surface: 272.249	Negative charged surface: 115.47	Volume: 182.625
Hydrophobic surface: 266.037	Hydrophilic surface: 127.274

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.