MMsINC Database Search


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MMsINC code: MMs01738996

Type: Tautomer
Formula: C₁₆H₁₉N₇

SMILES:

[nH]1nc(N)c2c3c(CN(CC3)Cc3ccccc3)c(nc12)NN

InChI:

InChI=1/C16H19N7/c17-14-13-11-6-7-23(8-10-4-2-1-3-5-10)9-12(11)15(20-18)19-16(13)22-21-14/h1-5H,6-9,18H2,(H4,17,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8069 kcal/mol

Physical Properties
Molecular Weight: 309.377 g/mol	logS: -3.51395	SlogP: 1.91677	Reactive groups: 0

Topological Properties
Globularity: 0.0749539	Sterimol/B1: 3.34097	Sterimol/B2: 4.14756	Sterimol/B3: 5.42135
Sterimol/B4: 6.34773	Sterimol/L: 15.051

Surface and Volume Properties
Accessible surface: 539.193	Positive charged surface: 373.955	Negative charged surface: 160.069	Volume: 293.125
Hydrophobic surface: 301.621	Hydrophilic surface: 237.572

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01738995
IBS-ZINC00493867