MMsINC Database Search


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MMsINC code: MMs02361845

Type: Neutral
Formula: C₁₁H₉ClN₄O₂

SMILES:

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

InChI:

InChI=1/C11H9ClN4O2/c12-6-3-1-5(2-4-6)7-8(10(17)18)15-11(14)16-9(7)13/h1-4H,(H,17,18)(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1566 kcal/mol

Physical Properties
Molecular Weight: 264.672 g/mol	logS: -3.92549	SlogP: 1.6596	Reactive groups: 0

Topological Properties
Globularity: 0.0915411	Sterimol/B1: 2.26198	Sterimol/B2: 3.92633	Sterimol/B3: 4.27843
Sterimol/B4: 6.33507	Sterimol/L: 14.0478

Surface and Volume Properties
Accessible surface: 442.318	Positive charged surface: 255.584	Negative charged surface: 185.891	Volume: 217.5
Hydrophobic surface: 188.992	Hydrophilic surface: 253.326

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02361846
NCID-ZINC01750012