MMsINC Database Search


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MMsINC code: MMs02092809

Type: Neutral
Formula: C₇H₈ClN₃O

SMILES:

Clc1ccccc1NC(=O)NN

InChI:

InChI=1/C7H8ClN3O/c8-5-3-1-2-4-6(5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9008 kcal/mol

Physical Properties
Molecular Weight: 185.614 g/mol	logS: -2.2484	SlogP: 1.3352	Reactive groups: 0

Topological Properties
Globularity: 0.0206872	Sterimol/B1: 2.16406	Sterimol/B2: 2.4695	Sterimol/B3: 2.71529
Sterimol/B4: 6.16052	Sterimol/L: 11.6902

Surface and Volume Properties
Accessible surface: 358.225	Positive charged surface: 181.665	Negative charged surface: 176.56	Volume: 158.75
Hydrophobic surface: 218.502	Hydrophilic surface: 139.723

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.