MMsINC Database Search


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MMsINC code: MMs02228020

Type: Neutral
Formula: C₁₀H₁₁ClN₄

SMILES:

Clc1ncnc2n(cnc12)C1CCCC1

InChI:

InChI=1/C10H11ClN4/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-7/h5-7H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0623 kcal/mol

Physical Properties
Molecular Weight: 222.679 g/mol	logS: -3.36742	SlogP: 2.6903	Reactive groups: 0

Topological Properties
Globularity: 0.114846	Sterimol/B1: 2.47709	Sterimol/B2: 3.27433	Sterimol/B3: 3.56015
Sterimol/B4: 5.66515	Sterimol/L: 12.3548

Surface and Volume Properties
Accessible surface: 409.675	Positive charged surface: 260.134	Negative charged surface: 149.542	Volume: 200.5
Hydrophobic surface: 318.583	Hydrophilic surface: 91.092

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.