MMsINC Database Search


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MMsINC code: MMs02255687

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

OCc1cc(Nc2nc(nc(c2)C)N)ccc1

InChI:

InChI=1/C12H14N4O/c1-8-5-11(16-12(13)14-8)15-10-4-2-3-9(6-10)7-17/h2-6,17H,7H2,1H3,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.16 kcal/mol

Physical Properties
Molecular Weight: 230.271 g/mol	logS: -2.62635	SlogP: 1.86952	Reactive groups: 0

Topological Properties
Globularity: 0.0372189	Sterimol/B1: 2.52864	Sterimol/B2: 2.93559	Sterimol/B3: 3.03365
Sterimol/B4: 5.99867	Sterimol/L: 14.7643

Surface and Volume Properties
Accessible surface: 465.462	Positive charged surface: 320.796	Negative charged surface: 144.666	Volume: 223.75
Hydrophobic surface: 285.528	Hydrophilic surface: 179.934

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.