MMsINC Database Search


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MMsINC code: MMs02232225

Type: Neutral
Formula: C₁₂H₁₀ClN₃

SMILES:

Cl\N=C(/Nc1ccccc1)\c1ncccc1

InChI:

InChI=1/C12H10ClN3/c13-16-12(11-8-4-5-9-14-11)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.076 kcal/mol

Physical Properties
Molecular Weight: 231.686 g/mol	logS: -3.22162	SlogP: 3.0941	Reactive groups: 0

Topological Properties
Globularity: 0.00948075	Sterimol/B1: 2.35577	Sterimol/B2: 3.03098	Sterimol/B3: 4.01602
Sterimol/B4: 4.73586	Sterimol/L: 14.2284

Surface and Volume Properties
Accessible surface: 431.018	Positive charged surface: 284.666	Negative charged surface: 146.352	Volume: 214.25
Hydrophobic surface: 396.679	Hydrophilic surface: 34.339

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.