MMsINC Database Search


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MMsINC code: MMs00087571

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(N)c1c(cc(nc1Nc1ccc(cc1C)C)C)C

InChI:

InChI=1/C16H19N3O/c1-9-5-6-13(10(2)7-9)19-16-14(15(17)20)11(3)8-12(4)18-16/h5-8H,1-4H3,(H2,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6551 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.73214	SlogP: 3.15778	Reactive groups: 0

Topological Properties
Globularity: 0.0644304	Sterimol/B1: 3.08338	Sterimol/B2: 3.62076	Sterimol/B3: 4.6529
Sterimol/B4: 5.83492	Sterimol/L: 14.4608

Surface and Volume Properties
Accessible surface: 524.431	Positive charged surface: 330.193	Negative charged surface: 194.238	Volume: 272.625
Hydrophobic surface: 422.859	Hydrophilic surface: 101.572

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