MMsINC Database Search


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MMsINC code: MMs02481563

Type: Neutral
Formula: C₁₁H₁₆ClN₄+

SMILES:

Clc1ccc(cc1)/C(=N\NC(=[NH2+])N)/CCC

InChI:

InChI=1/C11H15ClN4/c1-2-3-10(15-16-11(13)14)8-4-6-9(12)7-5-8/h4-7H,2-3H2,1H3,(H4,13,14,16)/p+1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.5198 kcal/mol

Physical Properties
Molecular Weight: 239.73 g/mol	logS: -3.65127	SlogP: 0.5076	Reactive groups: 0

Topological Properties
Globularity: 0.172207	Sterimol/B1: 3.33116	Sterimol/B2: 3.64921	Sterimol/B3: 3.87741
Sterimol/B4: 9.11251	Sterimol/L: 12.1418

Surface and Volume Properties
Accessible surface: 486.275	Positive charged surface: 309.134	Negative charged surface: 177.141	Volume: 235.25
Hydrophobic surface: 315.01	Hydrophilic surface: 171.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02481564
NCID-ZINC05640000