MMsINC Database Search


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MMsINC code: MMs02385045

Type: Neutral
Formula: C₁₁H₁₂ClN₃O

SMILES:

Clc1ccc(N2N=C(C)C(N=O)(C2)C)cc1

InChI:

InChI=1/C11H12ClN3O/c1-8-11(2,14-16)7-15(13-8)10-5-3-9(12)4-6-10/h3-6H,7H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8932 kcal/mol

Physical Properties
Molecular Weight: 237.69 g/mol	logS: -3.25851	SlogP: 3.061	Reactive groups: 0

Topological Properties
Globularity: 0.0602447	Sterimol/B1: 2.48658	Sterimol/B2: 3.38614	Sterimol/B3: 3.55143
Sterimol/B4: 5.63448	Sterimol/L: 13.7388

Surface and Volume Properties
Accessible surface: 437.921	Positive charged surface: 206.189	Negative charged surface: 231.732	Volume: 218.375
Hydrophobic surface: 404.518	Hydrophilic surface: 33.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.