MMsINC Database Search


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MMsINC code: MMs00612738

Type: Neutral
Formula: C₁₅H₁₄ClN₅O₂

SMILES:

Clc1ccc(N2CN(/C(/NC2)=N/[N+](=O)[O-])c2ccccc2)cc1

InChI:

InChI=1/C15H14ClN5O2/c16-12-6-8-13(9-7-12)19-10-17-15(18-21(22)23)20(11-19)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4907 kcal/mol

Physical Properties
Molecular Weight: 331.763 g/mol	logS: -4.30548	SlogP: 2.7189	Reactive groups: 1

Topological Properties
Globularity: 0.0908912	Sterimol/B1: 2.36592	Sterimol/B2: 3.58997	Sterimol/B3: 3.88585
Sterimol/B4: 7.9852	Sterimol/L: 15.5239

Surface and Volume Properties
Accessible surface: 552.201	Positive charged surface: 249.135	Negative charged surface: 303.066	Volume: 287.875
Hydrophobic surface: 423.561	Hydrophilic surface: 128.64

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.