MMsINC Database Search


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MMsINC code: MMs02298779

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O1c2c(-c3nc(ncc3C1NC(C)C)N)cccc2

InChI:

InChI=1/C14H16N4O/c1-8(2)17-13-10-7-16-14(15)18-12(10)9-5-3-4-6-11(9)19-13/h3-8,13,17H,1-2H3,(H2,15,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.29791 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -3.48041	SlogP: 2.2103	Reactive groups: 0

Topological Properties
Globularity: 0.100789	Sterimol/B1: 2.32279	Sterimol/B2: 3.28432	Sterimol/B3: 4.40156
Sterimol/B4: 7.91309	Sterimol/L: 12.5449

Surface and Volume Properties
Accessible surface: 480.217	Positive charged surface: 326.782	Negative charged surface: 148.783	Volume: 249.5
Hydrophobic surface: 310.614	Hydrophilic surface: 169.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.