MMsINC Database Search


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MMsINC code: MMs00295610

Type: Neutral
Formula: C₁₁H₁₄ClN₃O₂

SMILES:

Clc1cc([N+](=O)[O-])c(N2CC(NCC2)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/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.452 kcal/mol

Physical Properties
Molecular Weight: 255.705 g/mol	logS: -3.0798	SlogP: 2.0463	Reactive groups: 0

Topological Properties
Globularity: 0.216446	Sterimol/B1: 2.52029	Sterimol/B2: 3.37912	Sterimol/B3: 5.54759
Sterimol/B4: 5.6003	Sterimol/L: 13.3882

Surface and Volume Properties
Accessible surface: 446.872	Positive charged surface: 242.98	Negative charged surface: 203.892	Volume: 227.125
Hydrophobic surface: 328.609	Hydrophilic surface: 118.263

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

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Ions/Tautomers related molecules

MMs00295611
ASINEX-ZINC04005709