MMsINC Database Search


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MMsINC code: MMs03765497

Type: Neutral
Formula: C₈H₁₀ClN₅O

SMILES:

Clc1nc(nc2n(cnc12)C(CO)C)N

InChI:

InChI=1/C8H10ClN5O/c1-4(2-15)14-3-11-5-6(9)12-8(10)13-7(5)14/h3-4,15H,2H2,1H3,(H2,10,12,13)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4017 kcal/mol

Physical Properties
Molecular Weight: 227.655 g/mol	logS: -2.85879	SlogP: 0.7107	Reactive groups: 0

Topological Properties
Globularity: 0.125498	Sterimol/B1: 2.3502	Sterimol/B2: 4.02913	Sterimol/B3: 4.8797
Sterimol/B4: 5.13853	Sterimol/L: 11.3222

Surface and Volume Properties
Accessible surface: 416.256	Positive charged surface: 262.96	Negative charged surface: 153.296	Volume: 192.75
Hydrophobic surface: 208.002	Hydrophilic surface: 208.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.