MMsINC Database Search


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MMsINC code: MMs00599568

Type: Neutral
Formula: C₈H₁₀ClN₃O

SMILES:

Clc1ccc(NCC(=O)NN)cc1

InChI:

InChI=1/C8H10ClN3O/c9-6-1-3-7(4-2-6)11-5-8(13)12-10/h1-4,11H,5,10H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0344 kcal/mol

Physical Properties
Molecular Weight: 199.641 g/mol	logS: -2.17412	SlogP: 0.7418	Reactive groups: 0

Topological Properties
Globularity: 0.00901472	Sterimol/B1: 2.362	Sterimol/B2: 2.38651	Sterimol/B3: 2.52825
Sterimol/B4: 5.20484	Sterimol/L: 14.5211

Surface and Volume Properties
Accessible surface: 399.954	Positive charged surface: 216.078	Negative charged surface: 183.877	Volume: 176
Hydrophobic surface: 243.725	Hydrophilic surface: 156.229

Pharmacophoric Properties
Hydrogen bond donors: 3	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.