MMsINC Database Search


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MMsINC code: MMs02300287

Type: Neutral
Formula: C₁₁H₆Cl₂N₄O

SMILES:

Clc1cc(Cl)ccc1Oc1ncnc2nc[nH]c12

InChI:

InChI=1/C11H6Cl2N4O/c12-6-1-2-8(7(13)3-6)18-11-9-10(15-4-14-9)16-5-17-11/h1-5H,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9682 kcal/mol

Physical Properties
Molecular Weight: 281.102 g/mol	logS: -5.03449	SlogP: 3.452	Reactive groups: 0

Topological Properties
Globularity: 0.119285	Sterimol/B1: 2.48517	Sterimol/B2: 3.18545	Sterimol/B3: 5.15999
Sterimol/B4: 5.8289	Sterimol/L: 14.4377

Surface and Volume Properties
Accessible surface: 449.211	Positive charged surface: 226.706	Negative charged surface: 222.504	Volume: 223.375
Hydrophobic surface: 337.243	Hydrophilic surface: 111.968

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.