MMsINC Database Search


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MMsINC code: MMs03469913

Type: Neutral
Formula: C₁₁H₉ClN₄

SMILES:

Clc1c2Cc3nc(nc(N)c3-c2ccc1)N

InChI:

InChI=1/C11H9ClN4/c12-7-3-1-2-5-6(7)4-8-9(5)10(13)16-11(14)15-8/h1-3H,4H2,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4021 kcal/mol

Physical Properties
Molecular Weight: 232.674 g/mol	logS: -4.11352	SlogP: 1.86557	Reactive groups: 0

Topological Properties
Globularity: 0.00838823	Sterimol/B1: 2.37655	Sterimol/B2: 2.38054	Sterimol/B3: 3.47561
Sterimol/B4: 6.03463	Sterimol/L: 12.7031

Surface and Volume Properties
Accessible surface: 411.262	Positive charged surface: 231.655	Negative charged surface: 167.683	Volume: 202.125
Hydrophobic surface: 237.748	Hydrophilic surface: 173.514

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.