MMsINC Database Search


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MMsINC code: MMs00488521

Type: Neutral
Formula: C₉H₉ClN₂O

SMILES:

Clc1cc2nc(oc2cc1)N(C)C

InChI:

InChI=1/C9H9ClN2O/c1-12(2)9-11-7-5-6(10)3-4-8(7)13-9/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4553 kcal/mol

Physical Properties
Molecular Weight: 196.637 g/mol	logS: -3.27833	SlogP: 2.5472	Reactive groups: 0

Topological Properties
Globularity: 0.0172255	Sterimol/B1: 2.51316	Sterimol/B2: 2.51319	Sterimol/B3: 2.59773
Sterimol/B4: 5.31576	Sterimol/L: 12.5937

Surface and Volume Properties
Accessible surface: 392.501	Positive charged surface: 254.027	Negative charged surface: 138.474	Volume: 178.875
Hydrophobic surface: 354.892	Hydrophilic surface: 37.609

Pharmacophoric Properties
Hydrogen bond donors: 0	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.