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MMsINC code: MMs01921489

Type: Ionized
Formula: C₁₅H₁₈ClN₆O₂+

SMILES:

Clc1nc(N2CC[NH+](CC2)Cc2ccccc2)c([N+](=O)[O-])c(n1)N

InChI:

InChI=1/C15H17ClN6O2/c16-15-18-13(17)12(22(23)24)14(19-15)21-8-6-20(7-9-21)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6956 kcal/mol

Physical Properties
Molecular Weight: 349.802 g/mol	logS: -4.47505	SlogP: 0.7919	Reactive groups: 1

Topological Properties
Globularity: 0.0666796	Sterimol/B1: 2.69388	Sterimol/B2: 3.65797	Sterimol/B3: 4.3622
Sterimol/B4: 5.8169	Sterimol/L: 16.1579

Surface and Volume Properties
Accessible surface: 567.294	Positive charged surface: 328.371	Negative charged surface: 238.922	Volume: 313
Hydrophobic surface: 380.612	Hydrophilic surface: 186.682

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

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Parent related molecule:

MMs01921488
IBS-ZINC05081469