MMsINC Database Search


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MMsINC code: MMs02392972

Type: Tautomer
Formula: C₁₁H₈ClN₅

SMILES:

Clc1ccccc1Nc1ncnc2[nH]cnc12

InChI:

InChI=1/C11H8ClN5/c12-7-3-1-2-4-8(7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1802 kcal/mol

Physical Properties
Molecular Weight: 245.673 g/mol	logS: -4.13781	SlogP: 2.7499	Reactive groups: 0

Topological Properties
Globularity: 0.0160382	Sterimol/B1: 2.097	Sterimol/B2: 3.17185	Sterimol/B3: 3.47603
Sterimol/B4: 6.28084	Sterimol/L: 13.2291

Surface and Volume Properties
Accessible surface: 427.244	Positive charged surface: 263.492	Negative charged surface: 163.752	Volume: 210.125
Hydrophobic surface: 309.11	Hydrophilic surface: 118.134

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

search links for this molecule:

Parent related molecule:

MMs02392971
NCID-ZINC04683343