MMsINC Database Search


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MMsINC code: MMs02815347

Type: Neutral
Formula: C₈H₁₀ClN₅O

SMILES:

ClCC(O)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C8H10ClN5O/c9-1-5(15)2-14-4-13-6-7(10)11-3-12-8(6)14/h3-5,15H,1-2H2,(H2,10,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6771 kcal/mol

Physical Properties
Molecular Weight: 227.655 g/mol	logS: -1.96083	SlogP: 0.2746	Reactive groups: 1

Topological Properties
Globularity: 0.0649526	Sterimol/B1: 2.56091	Sterimol/B2: 2.82782	Sterimol/B3: 3.83413
Sterimol/B4: 6.37775	Sterimol/L: 13.093

Surface and Volume Properties
Accessible surface: 410.884	Positive charged surface: 278.752	Negative charged surface: 132.132	Volume: 193.375
Hydrophobic surface: 150.904	Hydrophilic surface: 259.98

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.