MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03923559

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

ClN1N=C(CC1c1occc1)c1cccnc1

InChI:

InChI=1/C12H10ClN3O/c13-16-11(12-4-2-6-17-12)7-10(15-16)9-3-1-5-14-8-9/h1-6,8,11H,7H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3858 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -2.54515	SlogP: 3.075	Reactive groups: 0

Topological Properties
Globularity: 0.0993098	Sterimol/B1: 3.60757	Sterimol/B2: 4.02478	Sterimol/B3: 4.13532
Sterimol/B4: 4.90638	Sterimol/L: 14.1752

Surface and Volume Properties
Accessible surface: 456.659	Positive charged surface: 239.375	Negative charged surface: 217.284	Volume: 222.5
Hydrophobic surface: 415.785	Hydrophilic surface: 40.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.