MMsINC Database Search


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MMsINC code: MMs03454353

Type: Neutral
Formula: C₉H₈ClN₅

SMILES:

ClCC#CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H8ClN5/c10-3-1-2-4-15-6-14-7-8(11)12-5-13-9(7)15/h5-6H,3-4H2,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0886 kcal/mol

Physical Properties
Molecular Weight: 221.651 g/mol	logS: -3.09161	SlogP: 0.917108	Reactive groups: 1

Topological Properties
Globularity: 0.136892	Sterimol/B1: 2.47253	Sterimol/B2: 2.81589	Sterimol/B3: 4.43915
Sterimol/B4: 6.44604	Sterimol/L: 13.9898

Surface and Volume Properties
Accessible surface: 429.844	Positive charged surface: 279.427	Negative charged surface: 150.417	Volume: 196.25
Hydrophobic surface: 151.29	Hydrophilic surface: 278.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.