MMsINC Database Search


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MMsINC code: MMs00598019

Type: Neutral
Formula: C₉H₉ClN₂O

SMILES:

Clc1cc(N2NC(=O)CC2)ccc1

InChI:

InChI=1/C9H9ClN2O/c10-7-2-1-3-8(6-7)12-5-4-9(13)11-12/h1-3,6H,4-5H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5198 kcal/mol

Physical Properties
Molecular Weight: 196.637 g/mol	logS: -2.12489	SlogP: 1.5813	Reactive groups: 0

Topological Properties
Globularity: 0.0223213	Sterimol/B1: 2.38003	Sterimol/B2: 2.38133	Sterimol/B3: 2.4301
Sterimol/B4: 5.94596	Sterimol/L: 11.4848

Surface and Volume Properties
Accessible surface: 377.844	Positive charged surface: 188.066	Negative charged surface: 189.779	Volume: 174.125
Hydrophobic surface: 292.368	Hydrophilic surface: 85.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.