MMsINC Database Search


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MMsINC code: MMs00762305

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

O=C(\N=C(/Nc1nc(c2cc(C)c(cc2n1)C)C)\N)c1ccccc1N

InChI:

InChI=1/C19H20N6O/c1-10-8-14-12(3)22-19(23-16(14)9-11(10)2)25-18(21)24-17(26)13-6-4-5-7-15(13)20/h4-9H,20H2,1-3H3,(H3,21,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6065 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -6.11755	SlogP: 2.70426	Reactive groups: 0

Topological Properties
Globularity: 0.0156006	Sterimol/B1: 2.5236	Sterimol/B2: 3.08222	Sterimol/B3: 3.34068
Sterimol/B4: 7.77485	Sterimol/L: 16.8374

Surface and Volume Properties
Accessible surface: 581.568	Positive charged surface: 380.223	Negative charged surface: 196.205	Volume: 334.625
Hydrophobic surface: 389.852	Hydrophilic surface: 191.716

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.