MMsINC Database Search


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MMsINC code: MMs02142109

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C(Nc1ccccc1)Nc1nn(c2c1c(N(C)C)ccc2)C

InChI:

InChI=1/C17H19N5O/c1-21(2)13-10-7-11-14-15(13)16(20-22(14)3)19-17(23)18-12-8-5-4-6-9-12/h4-11H,1-3H3,(H2,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.869 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.66745	SlogP: 3.6425	Reactive groups: 0

Topological Properties
Globularity: 0.041506	Sterimol/B1: 1.969	Sterimol/B2: 3.21002	Sterimol/B3: 3.93044
Sterimol/B4: 9.32325	Sterimol/L: 16.5685

Surface and Volume Properties
Accessible surface: 577.485	Positive charged surface: 410.188	Negative charged surface: 163.64	Volume: 305.625
Hydrophobic surface: 508.904	Hydrophilic surface: 68.581

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.