MMsINC Database Search


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MMsINC code: MMs02238741

Type: Neutral
Formula: C₁₄H₁₄ClN₅

SMILES:

Clc1nc(Nc2ccc(cc2C)C)c2c(n1)n(nc2)C

InChI:

InChI=1/C14H14ClN5/c1-8-4-5-11(9(2)6-8)17-12-10-7-16-20(3)13(10)19-14(15)18-12/h4-7H,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0869 kcal/mol

Physical Properties
Molecular Weight: 287.754 g/mol	logS: -5.13097	SlogP: 3.73634	Reactive groups: 1

Topological Properties
Globularity: 0.0214645	Sterimol/B1: 2.46264	Sterimol/B2: 3.16787	Sterimol/B3: 4.62075
Sterimol/B4: 5.87562	Sterimol/L: 15.5854

Surface and Volume Properties
Accessible surface: 516.277	Positive charged surface: 311.815	Negative charged surface: 198.905	Volume: 264.125
Hydrophobic surface: 460.372	Hydrophilic surface: 55.905

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.