MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00520575

Type: Tautomer
Formula: C₁₈H₁₅N₇

SMILES:

[nH]1nc(c(c1)C1n2c3c(nc2N=C(N1)N)cccc3)-c1ccccc1

InChI:

InChI=1/C18H15N7/c19-17-22-16(12-10-20-24-15(12)11-6-2-1-3-7-11)25-14-9-5-4-8-13(14)21-18(25)23-17/h1-10,16H,(H,20,24)(H3,19,21,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1219 kcal/mol

Physical Properties
Molecular Weight: 329.367 g/mol	logS: -5.17309	SlogP: 2.6182	Reactive groups: 0

Topological Properties
Globularity: 0.204831	Sterimol/B1: 2.91284	Sterimol/B2: 3.3506	Sterimol/B3: 5.1716
Sterimol/B4: 8.14908	Sterimol/L: 13.2669

Surface and Volume Properties
Accessible surface: 520.014	Positive charged surface: 311.637	Negative charged surface: 208.377	Volume: 304.25
Hydrophobic surface: 291.704	Hydrophilic surface: 228.31

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs00520574
CHEMBLOCK-ZINC01425311