MMsINC Database Search


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MMsINC code: MMs02860747

Type: Neutral
Formula: C₁₇H₁₄ClN₃

SMILES:

ClC(C)c1nc(nc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H14ClN3/c1-12(18)15-19-16(13-8-4-2-5-9-13)21-17(20-15)14-10-6-3-7-11-14/h2-12H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8274 kcal/mol

Physical Properties
Molecular Weight: 295.773 g/mol	logS: -6.71939	SlogP: 4.6009	Reactive groups: 0

Topological Properties
Globularity: 0.026391	Sterimol/B1: 2.24516	Sterimol/B2: 2.56776	Sterimol/B3: 4.63593
Sterimol/B4: 9.65358	Sterimol/L: 14.6329

Surface and Volume Properties
Accessible surface: 546.714	Positive charged surface: 269.136	Negative charged surface: 266.467	Volume: 284.875
Hydrophobic surface: 432.728	Hydrophilic surface: 113.986

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.