MMsINC Database Search


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MMsINC code: MMs03469914

Type: Neutral
Formula: C₁₂H₁₁ClN₄

SMILES:

Clc1cc2CCc3nc(nc(N)c3-c2cc1)N

InChI:

InChI=1/C12H11ClN4/c13-7-2-3-8-6(5-7)1-4-9-10(8)11(14)17-12(15)16-9/h2-3,5H,1,4H2,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1608 kcal/mol

Physical Properties
Molecular Weight: 246.701 g/mol	logS: -4.17499	SlogP: 2.05994	Reactive groups: 0

Topological Properties
Globularity: 0.0298087	Sterimol/B1: 2.72686	Sterimol/B2: 3.1676	Sterimol/B3: 3.1999
Sterimol/B4: 6.09689	Sterimol/L: 14.0185

Surface and Volume Properties
Accessible surface: 427.021	Positive charged surface: 251.165	Negative charged surface: 166.361	Volume: 217.625
Hydrophobic surface: 260.416	Hydrophilic surface: 166.605

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.