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MMsINC code: MMs03155210

Type: Ionized
Formula: C₁₄H₁₈ClN₄+

SMILES:

Clc1nc(N2CC([NH2+]C(C2)C)C)c2c(n1)cccc2

InChI:

InChI=1/C14H17ClN4/c1-9-7-19(8-10(2)16-9)13-11-5-3-4-6-12(11)17-14(15)18-13/h3-6,9-10,16H,7-8H2,1-2H3/p+1/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4399 kcal/mol

Physical Properties
Molecular Weight: 277.779 g/mol	logS: -4.25493	SlogP: 1.4436	Reactive groups: 1

Topological Properties
Globularity: 0.133824	Sterimol/B1: 2.24882	Sterimol/B2: 2.71119	Sterimol/B3: 4.34474
Sterimol/B4: 8.68307	Sterimol/L: 12.7995

Surface and Volume Properties
Accessible surface: 499.66	Positive charged surface: 300.018	Negative charged surface: 196.23	Volume: 266.5
Hydrophobic surface: 391.436	Hydrophilic surface: 108.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03155209
PUBCHEM-ZINC04681257