MMsINC Database Search


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

MMsINC code: MMs02270418

Type: Neutral
Formula: C₉H₇ClN₄O

SMILES:

Clc1ncnc2n(cnc12)COCC#C

InChI:

InChI=1/C9H7ClN4O/c1-2-3-15-6-14-5-13-7-8(10)11-4-12-9(7)14/h1,4-5H,3,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9488 kcal/mol

Physical Properties
Molecular Weight: 222.635 g/mol	logS: -3.17829	SlogP: 1.35341	Reactive groups: 0

Topological Properties
Globularity: 0.0140459	Sterimol/B1: 2.36716	Sterimol/B2: 2.38611	Sterimol/B3: 3.56373
Sterimol/B4: 4.658	Sterimol/L: 14.4601

Surface and Volume Properties
Accessible surface: 434.311	Positive charged surface: 232.788	Negative charged surface: 201.523	Volume: 192.5
Hydrophobic surface: 297.971	Hydrophilic surface: 136.34

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.