MMsINC Database Search


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MMsINC code: MMs01739103

Type: Tautomer
Formula: C₁₇H₁₃N₇

SMILES:

[nH]1c2c(nc1-c1c3nc4c(nc3n(N)c1N)cccc4)cccc2

InChI:

InChI=1/C17H13N7/c18-15-13(16-21-10-6-2-3-7-11(10)22-16)14-17(24(15)19)23-12-8-4-1-5-9(12)20-14/h1-8H,18-19H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9881 kcal/mol

Physical Properties
Molecular Weight: 315.34 g/mol	logS: -5.76983	SlogP: 2.4238	Reactive groups: 0

Topological Properties
Globularity: 0.00268095	Sterimol/B1: 2.17085	Sterimol/B2: 2.28631	Sterimol/B3: 3.19405
Sterimol/B4: 8.00841	Sterimol/L: 16.4774

Surface and Volume Properties
Accessible surface: 546.94	Positive charged surface: 321.959	Negative charged surface: 224.981	Volume: 289.125
Hydrophobic surface: 374.184	Hydrophilic surface: 172.756

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs01739102
IBS-ZINC00494135