MMsINC Database Search


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MMsINC code: MMs03762174

Type: Neutral
Formula: C₈H₁₀ClN₅O

SMILES:

Clc1nc(nc2n(cnc12)CC(O)C)N

InChI:

InChI=1/C8H10ClN5O/c1-4(15)2-14-3-11-5-6(9)12-8(10)13-7(5)14/h3-4,15H,2H2,1H3,(H2,10,12,13)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.91232 kcal/mol

Physical Properties
Molecular Weight: 227.655 g/mol	logS: -2.85879	SlogP: 0.7091	Reactive groups: 0

Topological Properties
Globularity: 0.0831259	Sterimol/B1: 3.02061	Sterimol/B2: 3.26986	Sterimol/B3: 3.2928
Sterimol/B4: 5.61677	Sterimol/L: 11.9024

Surface and Volume Properties
Accessible surface: 416.219	Positive charged surface: 267.258	Negative charged surface: 148.961	Volume: 194.375
Hydrophobic surface: 219.497	Hydrophilic surface: 196.722

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.