MMsINC Database Search


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MMsINC code: MMs00291181

Type: Ionized
Formula: C₁₂H₁₇ClN₃O₂+

SMILES:

Clc1cc([N+](=O)[O-])c(N2CC([NH2+]C(C2)C)C)cc1

InChI:

InChI=1/C12H16ClN3O2/c1-8-6-15(7-9(2)14-8)11-4-3-10(13)5-12(11)16(17)18/h3-5,8-9,14H,6-7H2,1-2H3/p+1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2065 kcal/mol

Physical Properties
Molecular Weight: 270.74 g/mol	logS: -3.38262	SlogP: 1.4086	Reactive groups: 0

Topological Properties
Globularity: 0.200868	Sterimol/B1: 2.22591	Sterimol/B2: 2.40601	Sterimol/B3: 5.2568
Sterimol/B4: 6.40375	Sterimol/L: 13.4928

Surface and Volume Properties
Accessible surface: 461.263	Positive charged surface: 255.886	Negative charged surface: 205.377	Volume: 249.875
Hydrophobic surface: 332.31	Hydrophilic surface: 128.953

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

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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Parent related molecule:

MMs00291180
ASINEX-ZINC03877885