MMsINC Database Search


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MMsINC code: MMs03260630

Type: Neutral
Formula: C₁₀H₁₁ClN₄

SMILES:

Clc1ncc(cc1)CN(\C(=N\C#N)\C)C

InChI:

InChI=1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4601 kcal/mol

Physical Properties
Molecular Weight: 222.679 g/mol	logS: -1.74789	SlogP: 2.33268	Reactive groups: 0

Topological Properties
Globularity: 0.17593	Sterimol/B1: 2.06267	Sterimol/B2: 3.63801	Sterimol/B3: 3.63904
Sterimol/B4: 6.17335	Sterimol/L: 12.238

Surface and Volume Properties
Accessible surface: 413.661	Positive charged surface: 224.047	Negative charged surface: 189.614	Volume: 207.375
Hydrophobic surface: 289.338	Hydrophilic surface: 124.323

Pharmacophoric Properties
Hydrogen bond donors: 0	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.