MMsINC Database Search


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MMsINC code: MMs00446614

Type: Neutral
Formula: C₁₄H₁₂ClN₃

SMILES:

Clc1ccc(NC(C#N)(C)c2cccnc2)cc1

InChI:

InChI=1/C14H12ClN3/c1-14(10-16,11-3-2-8-17-9-11)18-13-6-4-12(15)5-7-13/h2-9,18H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6531 kcal/mol

Physical Properties
Molecular Weight: 257.724 g/mol	logS: -3.12997	SlogP: 3.89738	Reactive groups: 0

Topological Properties
Globularity: 0.192239	Sterimol/B1: 2.43753	Sterimol/B2: 3.35146	Sterimol/B3: 4.93225
Sterimol/B4: 7.28497	Sterimol/L: 12.266

Surface and Volume Properties
Accessible surface: 458.831	Positive charged surface: 234.25	Negative charged surface: 224.58	Volume: 241.25
Hydrophobic surface: 360.022	Hydrophilic surface: 98.809

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.