MMsINC Database Search


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MMsINC code: MMs00784130

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

O=C(\N=C(\Nc1nc(c2cc(ccc2n1)C)C)/N)c1ccccc1NC

InChI:

InChI=1/C19H20N6O/c1-11-8-9-16-14(10-11)12(2)22-19(23-16)25-18(20)24-17(26)13-6-4-5-7-15(13)21-3/h4-10,21H,1-3H3,(H3,20,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2934 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -5.71921	SlogP: 2.85534	Reactive groups: 0

Topological Properties
Globularity: 0.00813952	Sterimol/B1: 2.52078	Sterimol/B2: 2.78661	Sterimol/B3: 4.52972
Sterimol/B4: 5.31611	Sterimol/L: 19.1166

Surface and Volume Properties
Accessible surface: 621.925	Positive charged surface: 417.693	Negative charged surface: 199.215	Volume: 333
Hydrophobic surface: 483.989	Hydrophilic surface: 137.936

Pharmacophoric Properties
Hydrogen bond donors: 3	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.