MMsINC Database Search


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MMsINC code: MMs00601118

Type: Neutral
Formula: C₁₁H₁₁ClN₄

SMILES:

Clc1ncnc(NCc2ccccc2)c1N

InChI:

InChI=1/C11H11ClN4/c12-10-9(13)11(16-7-15-10)14-6-8-4-2-1-3-5-8/h1-5,7H,6,13H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5671 kcal/mol

Physical Properties
Molecular Weight: 234.69 g/mol	logS: -2.92979	SlogP: 2.5907	Reactive groups: 0

Topological Properties
Globularity: 0.0954212	Sterimol/B1: 3.61712	Sterimol/B2: 3.61922	Sterimol/B3: 3.69476
Sterimol/B4: 4.73289	Sterimol/L: 14.3106

Surface and Volume Properties
Accessible surface: 446.639	Positive charged surface: 255.758	Negative charged surface: 190.88	Volume: 213.875
Hydrophobic surface: 315.463	Hydrophilic surface: 131.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.