MMsINC Database Search


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MMsINC code: MMs02400723

Type: Neutral
Formula: C₁₄H₁₄ClN₄+

SMILES:

Clc1ccc(cc1)\C(=N\NC(=[NH2+])N)\c1ccccc1

InChI:

InChI=1/C14H13ClN4/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,(H4,16,17,19)/p+1/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0086 kcal/mol

Physical Properties
Molecular Weight: 273.747 g/mol	logS: -4.69482	SlogP: 0.7558	Reactive groups: 0

Topological Properties
Globularity: 0.104442	Sterimol/B1: 3.36598	Sterimol/B2: 3.45999	Sterimol/B3: 3.61496
Sterimol/B4: 8.39013	Sterimol/L: 14.2277

Surface and Volume Properties
Accessible surface: 510.252	Positive charged surface: 287.936	Negative charged surface: 222.316	Volume: 262.25
Hydrophobic surface: 366.09	Hydrophilic surface: 144.162

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

MMs02400724
NCID-ZINC04758448