MMsINC Database Search


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MMsINC code: MMs00277357

Type: Neutral
Formula: C₁₃H₁₀ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCC#N

InChI:

InChI=1/C13H10ClN3O2/c1-8-11(13(18)16-7-6-15)12(17-19-8)9-4-2-3-5-10(9)14/h2-5H,7H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5964 kcal/mol

Physical Properties
Molecular Weight: 275.695 g/mol	logS: -3.99759	SlogP: 2.5568	Reactive groups: 0

Topological Properties
Globularity: 0.170186	Sterimol/B1: 2.80096	Sterimol/B2: 3.37795	Sterimol/B3: 4.50701
Sterimol/B4: 8.14494	Sterimol/L: 11.8592

Surface and Volume Properties
Accessible surface: 487.443	Positive charged surface: 225.399	Negative charged surface: 262.044	Volume: 244.25
Hydrophobic surface: 343.319	Hydrophilic surface: 144.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.