MMsINC Database Search


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MMsINC code: MMs02768136

Type: Neutral
Formula: C₁₁H₁₀ClN₅

SMILES:

Clc1ncc(cc1)CNC(NC)=C(C#N)C#N

InChI:

InChI=1/C11H10ClN5/c1-15-11(9(4-13)5-14)17-7-8-2-3-10(12)16-6-8/h2-3,6,15,17H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5659 kcal/mol

Physical Properties
Molecular Weight: 247.689 g/mol	logS: -2.07139	SlogP: 1.56917	Reactive groups: 0

Topological Properties
Globularity: 0.0812895	Sterimol/B1: 2.53894	Sterimol/B2: 3.52999	Sterimol/B3: 3.69628
Sterimol/B4: 6.76386	Sterimol/L: 15.2544

Surface and Volume Properties
Accessible surface: 465.651	Positive charged surface: 256.248	Negative charged surface: 209.403	Volume: 226.75
Hydrophobic surface: 280.526	Hydrophilic surface: 185.125

Pharmacophoric Properties
Hydrogen bond donors: 2	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.