MMsINC Database Search


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MMsINC code: MMs02231342

Type: Neutral
Formula: C₁₉H₂₀N₆

SMILES:

n1c(cccc1NC(Nc1nc(ccc1)C)=Nc1nc(ccc1)C)C

InChI:

InChI=1/C19H20N6/c1-13-7-4-10-16(20-13)23-19(24-17-11-5-8-14(2)21-17)25-18-12-6-9-15(3)22-18/h4-12H,1-3H3,(H2,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7634 kcal/mol

Physical Properties
Molecular Weight: 332.411 g/mol	logS: -3.27021	SlogP: 4.00856	Reactive groups: 0

Topological Properties
Globularity: 0.0453073	Sterimol/B1: 3.24221	Sterimol/B2: 3.28419	Sterimol/B3: 5.94043
Sterimol/B4: 7.2233	Sterimol/L: 15.2217

Surface and Volume Properties
Accessible surface: 605.145	Positive charged surface: 376.622	Negative charged surface: 228.524	Volume: 331.625
Hydrophobic surface: 546.336	Hydrophilic surface: 58.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.