MMsINC Database Search


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MMsINC code: MMs01243588

Type: Tautomer
Formula: C₂₀H₁₃N₇

SMILES:

[nH]1c2c(nc1N=C1N=C(C(=N1)c1ncccc1)c1ncccc1)cccc2

InChI:

InChI=1/C20H13N7/c1-2-8-14-13(7-1)23-19(24-14)27-20-25-17(15-9-3-5-11-21-15)18(26-20)16-10-4-6-12-22-16/h1-12H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4034 kcal/mol

Physical Properties
Molecular Weight: 351.373 g/mol	logS: -5.30032	SlogP: 3.3326	Reactive groups: 0

Topological Properties
Globularity: 2.10847e-07	Sterimol/B1: 2.09801	Sterimol/B2: 2.09894	Sterimol/B3: 5.21985
Sterimol/B4: 6.41138	Sterimol/L: 17.964

Surface and Volume Properties
Accessible surface: 598.081	Positive charged surface: 359.496	Negative charged surface: 238.585	Volume: 326.625
Hydrophobic surface: 460.696	Hydrophilic surface: 137.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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:

MMs01243587
ENAMINE-ZINC01713676