MMsINC Database Search


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MMsINC code: MMs00818714

Type: Neutral
Formula: C₁₂H₁₃ClN₆O₂

SMILES:

Clc1ccc(N2CN(CCC#N)/C(/NC2)=N\[N+](=O)[O-])cc1

InChI:

InChI=1/C12H13ClN6O2/c13-10-2-4-11(5-3-10)18-8-15-12(16-19(20)21)17(9-18)7-1-6-14/h2-5H,1,7-9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9747 kcal/mol

Physical Properties
Molecular Weight: 308.729 g/mol	logS: -2.74091	SlogP: 1.42798	Reactive groups: 1

Topological Properties
Globularity: 0.0743442	Sterimol/B1: 2.18382	Sterimol/B2: 3.86479	Sterimol/B3: 4.0941
Sterimol/B4: 6.5473	Sterimol/L: 15.0741

Surface and Volume Properties
Accessible surface: 520.868	Positive charged surface: 249.479	Negative charged surface: 271.389	Volume: 263.25
Hydrophobic surface: 302.452	Hydrophilic surface: 218.416

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.