MMsINC Database Search


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MMsINC code: MMs00291178

Type: Neutral
Formula: C₁₂H₁₆ClN₃O₂

SMILES:

Clc1cc([N+](=O)[O-])c(N2CC(NC(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/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.712 kcal/mol

Physical Properties
Molecular Weight: 269.732 g/mol	logS: -3.40701	SlogP: 2.4348	Reactive groups: 0

Topological Properties
Globularity: 0.209691	Sterimol/B1: 2.37057	Sterimol/B2: 2.48778	Sterimol/B3: 5.06951
Sterimol/B4: 6.22153	Sterimol/L: 13.3887

Surface and Volume Properties
Accessible surface: 462.224	Positive charged surface: 249.228	Negative charged surface: 212.995	Volume: 244
Hydrophobic surface: 334.857	Hydrophilic surface: 127.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00291179
ASINEX-ZINC03877884