MMsINC Database Search


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MMsINC code: MMs02135638

Type: Neutral
Formula: C₁₁H₁₀ClN₃O₂

SMILES:

Clc1ccc(OC=2C(=O)NC(=NC=2C)N)cc1

InChI:

InChI=1/C11H10ClN3O2/c1-6-9(10(16)15-11(13)14-6)17-8-4-2-7(12)3-5-8/h2-5H,1H3,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7163 kcal/mol

Physical Properties
Molecular Weight: 251.673 g/mol	logS: -3.473	SlogP: 1.3948	Reactive groups: 0

Topological Properties
Globularity: 0.100399	Sterimol/B1: 2.06874	Sterimol/B2: 2.74215	Sterimol/B3: 4.10672
Sterimol/B4: 6.19542	Sterimol/L: 13.6287

Surface and Volume Properties
Accessible surface: 440.847	Positive charged surface: 237.163	Negative charged surface: 203.684	Volume: 213.75
Hydrophobic surface: 289.984	Hydrophilic surface: 150.863

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.