MMsINC Database Search


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MMsINC code: MMs00130356

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

O=C(N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)C1CC1

InChI:

InChI=1/C19H20N6O/c26-19(14-6-7-14)24-10-8-23(9-11-24)17-16-12-22-25(18(16)21-13-20-17)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.282 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -3.81578	SlogP: 1.8741	Reactive groups: 0

Topological Properties
Globularity: 0.0390573	Sterimol/B1: 3.36046	Sterimol/B2: 3.59274	Sterimol/B3: 3.9261
Sterimol/B4: 5.62189	Sterimol/L: 18.9739

Surface and Volume Properties
Accessible surface: 602.746	Positive charged surface: 416.293	Negative charged surface: 181.544	Volume: 333.875
Hydrophobic surface: 464.158	Hydrophilic surface: 138.588

Pharmacophoric Properties
Hydrogen bond donors: 0	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.