MMsINC Database Search


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MMsINC code: MMs01872307

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(\N=C(/Nc1nc(c2c(n1)cc(cc2)C)C)\N)Cc1ccccc1

InChI:

InChI=1/C19H19N5O/c1-12-8-9-15-13(2)21-19(22-16(15)10-12)24-18(20)23-17(25)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H3,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6146 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -5.98422	SlogP: 2.74251	Reactive groups: 0

Topological Properties
Globularity: 0.0311742	Sterimol/B1: 3.60898	Sterimol/B2: 3.83684	Sterimol/B3: 4.54689
Sterimol/B4: 5.2768	Sterimol/L: 19.2291

Surface and Volume Properties
Accessible surface: 594.069	Positive charged surface: 379.998	Negative charged surface: 209.242	Volume: 323.25
Hydrophobic surface: 450.636	Hydrophilic surface: 143.433

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.