MMsINC Database Search


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MMsINC code: MMs00045515

Type: Neutral
Formula: C₁₁H₁₀ClN₃O

SMILES:

Clc1n(nc(c1)C(=O)Nc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3774 kcal/mol

Physical Properties
Molecular Weight: 235.674 g/mol	logS: -2.88339	SlogP: 2.685	Reactive groups: 0

Topological Properties
Globularity: 0.0173302	Sterimol/B1: 2.26966	Sterimol/B2: 2.48593	Sterimol/B3: 2.86464
Sterimol/B4: 5.3766	Sterimol/L: 14.6858

Surface and Volume Properties
Accessible surface: 445.048	Positive charged surface: 236.612	Negative charged surface: 208.437	Volume: 212.375
Hydrophobic surface: 378.745	Hydrophilic surface: 66.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.