MMsINC Database Search


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MMsINC code: MMs02013150

Type: Neutral
Formula: C₁₃H₉ClN₄

SMILES:

Clc1ccc(cc1)-c1nn(cc1C#N)CCC#N

InChI:

InChI=1/C13H9ClN4/c14-12-4-2-10(3-5-12)13-11(8-16)9-18(17-13)7-1-6-15/h2-5,9H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3187 kcal/mol

Physical Properties
Molecular Weight: 256.696 g/mol	logS: -3.45462	SlogP: 3.25527	Reactive groups: 0

Topological Properties
Globularity: 0.0545065	Sterimol/B1: 2.19653	Sterimol/B2: 2.84513	Sterimol/B3: 3.81048
Sterimol/B4: 7.09932	Sterimol/L: 16.0005

Surface and Volume Properties
Accessible surface: 486.116	Positive charged surface: 239.092	Negative charged surface: 247.024	Volume: 238.25
Hydrophobic surface: 305.805	Hydrophilic surface: 180.311

Pharmacophoric Properties
Hydrogen bond donors: 0	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.