MMsINC Database Search


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MMsINC code: MMs02245368

Type: Tautomer
Formula: C₂₀H₁₁ClN₆

SMILES:

Clc1ccc(cc1)-c1nn(c2nc(N)c(C#N)c(c12)C#N)-c1ccccc1

InChI:

InChI=1/C20H11ClN6/c21-13-8-6-12(7-9-13)18-17-15(10-22)16(11-23)19(24)25-20(17)27(26-18)14-4-2-1-3-5-14/h1-9H,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.494 kcal/mol

Physical Properties
Molecular Weight: 370.803 g/mol	logS: -7.22786	SlogP: 4.06647	Reactive groups: 0

Topological Properties
Globularity: 0.0358714	Sterimol/B1: 2.76892	Sterimol/B2: 2.94608	Sterimol/B3: 3.07045
Sterimol/B4: 9.48845	Sterimol/L: 16.3597

Surface and Volume Properties
Accessible surface: 590.835	Positive charged surface: 272.673	Negative charged surface: 312.974	Volume: 330.5
Hydrophobic surface: 399.23	Hydrophilic surface: 191.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02245367
NCID-ZINC01590396