MMsINC Database Search


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MMsINC code: MMs02242856

Type: Neutral
Formula: C₅H₄ClN₃O

SMILES:

Clc1ncc(N=NO)cc1

InChI:

InChI=1/C5H4ClN3O/c6-5-2-1-4(3-7-5)8-9-10/h1-3H,(H,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8581 kcal/mol

Physical Properties
Molecular Weight: 157.56 g/mol	logS: -0.96168	SlogP: 2.2079	Reactive groups: 0

Topological Properties
Globularity: 1.71978e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0986	Sterimol/B3: 2.54815
Sterimol/B4: 4.57036	Sterimol/L: 11.7529

Surface and Volume Properties
Accessible surface: 315.67	Positive charged surface: 133.525	Negative charged surface: 182.145	Volume: 126.5
Hydrophobic surface: 228.177	Hydrophilic surface: 87.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.