MMsINC Database Search


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MMsINC code: MMs02344774

Type: Neutral
Formula: C₇H₇ClN₄O₂

SMILES:

Clc1ccc(NC(N[N+](=O)[O-])=N)cc1

InChI:

InChI=1/C7H7ClN4O2/c8-5-1-3-6(4-2-5)10-7(9)11-12(13)14/h1-4H,(H3,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8609 kcal/mol

Physical Properties
Molecular Weight: 214.612 g/mol	logS: -3.23587	SlogP: 1.46797	Reactive groups: 1

Topological Properties
Globularity: 0.0330958	Sterimol/B1: 2.5617	Sterimol/B2: 2.64655	Sterimol/B3: 3.77728
Sterimol/B4: 3.88863	Sterimol/L: 13.9786

Surface and Volume Properties
Accessible surface: 382.194	Positive charged surface: 150.322	Negative charged surface: 231.872	Volume: 169.75
Hydrophobic surface: 209.64	Hydrophilic surface: 172.554

Pharmacophoric Properties
Hydrogen bond donors: 3	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.