MMsINC Database Search


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MMsINC code: MMs01526437

Type: Neutral
Formula: C₁₀H₁₂N₄

SMILES:

[nH]1nc(nc1N)-c1ccc(cc1C)C

InChI:

InChI=1/C10H12N4/c1-6-3-4-8(7(2)5-6)9-12-10(11)14-13-9/h3-5H,1-2H3,(H3,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3502 kcal/mol

Physical Properties
Molecular Weight: 188.234 g/mol	logS: -3.9395	SlogP: 1.67074	Reactive groups: 0

Topological Properties
Globularity: 0.0354372	Sterimol/B1: 2.51846	Sterimol/B2: 2.96492	Sterimol/B3: 3.45708
Sterimol/B4: 4.95905	Sterimol/L: 13.1395

Surface and Volume Properties
Accessible surface: 401.289	Positive charged surface: 268.051	Negative charged surface: 133.238	Volume: 187.875
Hydrophobic surface: 250.14	Hydrophilic surface: 151.149

Pharmacophoric Properties
Hydrogen bond donors: 3	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.