MMsINC Database Search


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MMsINC code: MMs02181077

Type: Neutral
Formula: C₉H₈ClN₃O₂

SMILES:

Clc1cc([N+](=O)[O-])c(NCCC#N)cc1

InChI:

InChI=1/C9H8ClN3O2/c10-7-2-3-8(12-5-1-4-11)9(6-7)13(14)15/h2-3,6,12H,1,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2709 kcal/mol

Physical Properties
Molecular Weight: 225.635 g/mol	logS: -2.96515	SlogP: 2.57378	Reactive groups: 0

Topological Properties
Globularity: 0.0243998	Sterimol/B1: 2.45089	Sterimol/B2: 2.47963	Sterimol/B3: 2.55156
Sterimol/B4: 6.7502	Sterimol/L: 13.9684

Surface and Volume Properties
Accessible surface: 413.926	Positive charged surface: 176.491	Negative charged surface: 237.435	Volume: 192.5
Hydrophobic surface: 247.101	Hydrophilic surface: 166.825

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.