MMsINC Database Search


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MMsINC code: MMs01550658

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

O=C(\N=C(/Nc1nc(c2c(n1)c(ccc2)C)C)\N)c1ccccc1NC

InChI:

InChI=1/C19H20N6O/c1-11-7-6-9-13-12(2)22-19(23-16(11)13)25-18(20)24-17(26)14-8-4-5-10-15(14)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)=71.198 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -5.40576	SlogP: 2.85534	Reactive groups: 0

Topological Properties
Globularity: 0.0154871	Sterimol/B1: 2.81515	Sterimol/B2: 2.86221	Sterimol/B3: 3.90809
Sterimol/B4: 6.7526	Sterimol/L: 16.9986

Surface and Volume Properties
Accessible surface: 582.675	Positive charged surface: 408.849	Negative charged surface: 169.242	Volume: 335.75
Hydrophobic surface: 435.54	Hydrophilic surface: 147.135

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.