MMsINC Database Search


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MMsINC code: MMs01883372

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

o1c2c(nc(nc2NCc2ncccc2)CC)c2c1cccc2

InChI:

InChI=1/C18H16N4O/c1-2-15-21-16-13-8-3-4-9-14(13)23-17(16)18(22-15)20-11-12-7-5-6-10-19-12/h3-10H,2,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9626 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.51301	SlogP: 4.21187	Reactive groups: 0

Topological Properties
Globularity: 0.0545817	Sterimol/B1: 2.56193	Sterimol/B2: 3.09505	Sterimol/B3: 4.35928
Sterimol/B4: 10.2442	Sterimol/L: 16.281

Surface and Volume Properties
Accessible surface: 585.21	Positive charged surface: 388.86	Negative charged surface: 190.38	Volume: 295.5
Hydrophobic surface: 485.404	Hydrophilic surface: 99.806

Pharmacophoric Properties
Hydrogen bond donors: 1	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.