MMsINC Database Search


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MMsINC code: MMs00058096

Type: Ionized
Formula: C₈H₁₀ClN₆O₂+

SMILES:

Clc1ccc([N+](=O)[O-])cc1NC(NC(=[NH2+])N)=N

InChI:

InChI=1/C8H9ClN6O2/c9-5-2-1-4(15(16)17)3-6(5)13-8(12)14-7(10)11/h1-3H,(H6,10,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-55.1561 kcal/mol

Physical Properties
Molecular Weight: 257.661 g/mol	logS: -3.66436	SlogP: -0.74173	Reactive groups: 0

Topological Properties
Globularity: 0.0337214	Sterimol/B1: 2.74766	Sterimol/B2: 2.83707	Sterimol/B3: 4.96183
Sterimol/B4: 5.18562	Sterimol/L: 13.8986

Surface and Volume Properties
Accessible surface: 448.044	Positive charged surface: 229.232	Negative charged surface: 218.812	Volume: 210
Hydrophobic surface: 170.47	Hydrophilic surface: 277.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs00058095
APOLLO-ZINC04280783