MMsINC Database Search


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MMsINC code: MMs00295611

Type: Ionized
Formula: C₁₁H₁₅ClN₃O₂+

SMILES:

Clc1cc([N+](=O)[O-])c(N2CC([NH2+]CC2)C)cc1

InChI:

InChI=1/C11H14ClN3O2/c1-8-7-14(5-4-13-8)10-3-2-9(12)6-11(10)15(16)17/h2-3,6,8,13H,4-5,7H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3253 kcal/mol

Physical Properties
Molecular Weight: 256.713 g/mol	logS: -3.05541	SlogP: 1.0201	Reactive groups: 0

Topological Properties
Globularity: 0.143432	Sterimol/B1: 2.46477	Sterimol/B2: 2.77242	Sterimol/B3: 4.68654
Sterimol/B4: 6.28768	Sterimol/L: 13.4851

Surface and Volume Properties
Accessible surface: 446.969	Positive charged surface: 256.369	Negative charged surface: 190.6	Volume: 232.75
Hydrophobic surface: 316.62	Hydrophilic surface: 130.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00295610
ASINEX-ZINC04005709