MMsINC Database Search


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MMsINC code: MMs02098292

Type: Neutral
Formula: C₁₁H₁₀ClN₃O

SMILES:

Clc1nc(nc(c1)COC)-c1cccnc1

InChI:

InChI=1/C11H10ClN3O/c1-16-7-9-5-10(12)15-11(14-9)8-3-2-4-13-6-8/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8543 kcal/mol

Physical Properties
Molecular Weight: 235.674 g/mol	logS: -3.02993	SlogP: 2.6048	Reactive groups: 0

Topological Properties
Globularity: 0.0101798	Sterimol/B1: 2.3748	Sterimol/B2: 2.37615	Sterimol/B3: 3.13095
Sterimol/B4: 6.88799	Sterimol/L: 14.5024

Surface and Volume Properties
Accessible surface: 446.854	Positive charged surface: 292.592	Negative charged surface: 148.726	Volume: 213.125
Hydrophobic surface: 393.783	Hydrophilic surface: 53.071

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.