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MMsINC code: MMs03322688

Type: Neutral
Formula: C₆H₁₁ClN₄O

SMILES:

ClC(C(O)c1[nH]c(nc1)N)CN

InChI:

InChI=1/C6H11ClN4O/c7-3(1-8)5(12)4-2-10-6(9)11-4/h2-3,5,12H,1,8H2,(H3,9,10,11)/t3-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0431 kcal/mol

Physical Properties
Molecular Weight: 190.634 g/mol	logS: -0.6923	SlogP: 0.1068	Reactive groups: 0

Topological Properties
Globularity: 0.0889717	Sterimol/B1: 2.39168	Sterimol/B2: 3.39252	Sterimol/B3: 3.58677
Sterimol/B4: 4.33386	Sterimol/L: 12.3032

Surface and Volume Properties
Accessible surface: 370.088	Positive charged surface: 260.939	Negative charged surface: 109.149	Volume: 163.875
Hydrophobic surface: 97.0218	Hydrophilic surface: 273.0662

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.