MMsINC Database Search


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MMsINC code: MMs02658120

Type: Neutral
Formula: C₁₁H₈ClN₅

SMILES:

Clc1ccc(cc1)-c1nc(nc(N)c1C#N)N

InChI:

InChI=1/C11H8ClN5/c12-7-3-1-6(2-4-7)9-8(5-13)10(14)17-11(15)16-9/h1-4H,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6994 kcal/mol

Physical Properties
Molecular Weight: 245.673 g/mol	logS: -4.1229	SlogP: 1.83308	Reactive groups: 0

Topological Properties
Globularity: 0.0313683	Sterimol/B1: 2.097	Sterimol/B2: 3.16896	Sterimol/B3: 3.45155
Sterimol/B4: 6.43219	Sterimol/L: 13.2187

Surface and Volume Properties
Accessible surface: 434.522	Positive charged surface: 226.927	Negative charged surface: 203.731	Volume: 212.25
Hydrophobic surface: 202.547	Hydrophilic surface: 231.975

Pharmacophoric Properties
Hydrogen bond donors: 2	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.