MMsINC Database Search


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MMsINC code: MMs02124690

Type: Neutral
Formula: C₉H₁₁ClN₄O₂

SMILES:

Clc1ncc(cc1)CN\C(\NC)=C\[N+](=O)[O-]

InChI:

InChI=1/C9H11ClN4O2/c1-11-9(6-14(15)16)13-5-7-2-3-8(10)12-4-7/h2-4,6,11,13H,5H2,1H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8851 kcal/mol

Physical Properties
Molecular Weight: 242.666 g/mol	logS: -1.83452	SlogP: 1.386	Reactive groups: 1

Topological Properties
Globularity: 0.0532793	Sterimol/B1: 2.16569	Sterimol/B2: 2.63239	Sterimol/B3: 3.14678
Sterimol/B4: 7.7689	Sterimol/L: 13.0889

Surface and Volume Properties
Accessible surface: 433.654	Positive charged surface: 250.132	Negative charged surface: 183.523	Volume: 210
Hydrophobic surface: 295.448	Hydrophilic surface: 138.206

Pharmacophoric Properties
Hydrogen bond donors: 2	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.