MMsINC Database Search


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MMsINC code: MMs03031267

Type: Neutral
Formula: C₁₁H₁₁ClN₄

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1N)N)C

InChI:

InChI=1/C11H11ClN4/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9303 kcal/mol

Physical Properties
Molecular Weight: 234.69 g/mol	logS: -4.11656	SlogP: 2.26982	Reactive groups: 0

Topological Properties
Globularity: 0.0975767	Sterimol/B1: 2.10796	Sterimol/B2: 2.70025	Sterimol/B3: 3.71678
Sterimol/B4: 6.96149	Sterimol/L: 14.0471

Surface and Volume Properties
Accessible surface: 432.813	Positive charged surface: 249.588	Negative charged surface: 181.539	Volume: 212
Hydrophobic surface: 265.782	Hydrophilic surface: 167.031

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.