MMsINC Database Search


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MMsINC code: MMs00578626

Type: Neutral
Formula: C₁₃H₁₀ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1noc(NC(=O)CC)c1C#N

InChI:

InChI=1/C13H10ClN3O2/c1-2-11(18)16-13-10(7-15)12(17-19-13)8-4-3-5-9(14)6-8/h3-6H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.278 kcal/mol

Physical Properties
Molecular Weight: 275.695 g/mol	logS: -4.23411	SlogP: 3.21518	Reactive groups: 0

Topological Properties
Globularity: 0.0172472	Sterimol/B1: 2.70632	Sterimol/B2: 3.09753	Sterimol/B3: 3.26667
Sterimol/B4: 5.59395	Sterimol/L: 16.2666

Surface and Volume Properties
Accessible surface: 494.815	Positive charged surface: 240.835	Negative charged surface: 253.98	Volume: 243.875
Hydrophobic surface: 322.665	Hydrophilic surface: 172.15

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.