MMsINC Database Search


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MMsINC code: MMs01771369

Type: Neutral
Formula: C₉H₁₀ClN₅O₂

SMILES:

Clc1ncc(cc1)CN/1CCN\C\1=N\[N+](=O)[O-]

InChI:

InChI=1/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5253 kcal/mol

Physical Properties
Molecular Weight: 255.665 g/mol	logS: -2.16989	SlogP: 0.9543	Reactive groups: 1

Topological Properties
Globularity: 0.21485	Sterimol/B1: 2.88281	Sterimol/B2: 4.13128	Sterimol/B3: 4.25011
Sterimol/B4: 4.37974	Sterimol/L: 12.2888

Surface and Volume Properties
Accessible surface: 422.003	Positive charged surface: 220.88	Negative charged surface: 201.122	Volume: 209.875
Hydrophobic surface: 247.831	Hydrophilic surface: 174.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.