MMsINC Database Search


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MMsINC code: MMs03809847

Type: Neutral
Formula: C₈H₁₀ClN₅O₂

SMILES:

Clc1nc(nc2n(cnc12)COCCO)N

InChI:

InChI=1/C8H10ClN5O2/c9-6-5-7(13-8(10)12-6)14(3-11-5)4-16-2-1-15/h3,15H,1-2,4H2,(H2,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4647 kcal/mol

Physical Properties
Molecular Weight: 243.654 g/mol	logS: -2.37972	SlogP: 0.2947	Reactive groups: 0

Topological Properties
Globularity: 0.0220764	Sterimol/B1: 2.41096	Sterimol/B2: 2.90944	Sterimol/B3: 3.38888
Sterimol/B4: 5.82638	Sterimol/L: 13.5564

Surface and Volume Properties
Accessible surface: 449.313	Positive charged surface: 310.107	Negative charged surface: 139.205	Volume: 203.125
Hydrophobic surface: 248.945	Hydrophilic surface: 200.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.