MMsINC Database Search


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MMsINC code: MMs00555698

Type: Neutral
Formula: C₉H₉ClN₅O₂+

SMILES:

Clc1ccc(cc1)Cn1nc[n+](N[N+](=O)[O-])c1

InChI:

InChI=1/C9H9ClN5O2/c10-9-3-1-8(2-4-9)5-13-7-14(6-11-13)12-15(16)17/h1-4,6-7,12H,5H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.248 kcal/mol

Physical Properties
Molecular Weight: 254.657 g/mol	logS: -3.10176	SlogP: 0.8739	Reactive groups: 1

Topological Properties
Globularity: 0.122212	Sterimol/B1: 2.92189	Sterimol/B2: 2.93999	Sterimol/B3: 4.25639
Sterimol/B4: 4.83884	Sterimol/L: 14.9921

Surface and Volume Properties
Accessible surface: 444.425	Positive charged surface: 218.055	Negative charged surface: 226.37	Volume: 208.5
Hydrophobic surface: 272.38	Hydrophilic surface: 172.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.