MMsINC Database Search


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MMsINC code: MMs03247443

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

OC(Cn1c2c(nc1)c(nc1c2cccc1)N)(C)C

InChI:

InChI=1/C14H16N4O/c1-14(2,19)7-18-8-16-11-12(18)9-5-3-4-6-10(9)17-13(11)15/h3-6,8,19H,7H2,1-2H3,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3984 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -2.77115	SlogP: 2.204	Reactive groups: 0

Topological Properties
Globularity: 0.079004	Sterimol/B1: 2.4202	Sterimol/B2: 4.01172	Sterimol/B3: 4.10607
Sterimol/B4: 6.51021	Sterimol/L: 11.7671

Surface and Volume Properties
Accessible surface: 447.973	Positive charged surface: 301.385	Negative charged surface: 142.88	Volume: 245.5
Hydrophobic surface: 277.048	Hydrophilic surface: 170.925

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.