MMsINC Database Search


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MMsINC code: MMs02334166

Type: Neutral
Formula: C₁₃H₁₁ClN₅+

SMILES:

Clc1ccc(cc1)-c1nc2[nH+]c(N)cc(N)c2nc1

InChI:

InChI=1/C13H10ClN5/c14-8-3-1-7(2-4-8)10-6-17-12-9(15)5-11(16)19-13(12)18-10/h1-6H,(H4,15,16,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0192 kcal/mol

Physical Properties
Molecular Weight: 272.719 g/mol	logS: -3.99366	SlogP: 1.9287	Reactive groups: 0

Topological Properties
Globularity: 0.012987	Sterimol/B1: 2.12151	Sterimol/B2: 3.05229	Sterimol/B3: 3.43994
Sterimol/B4: 5.65575	Sterimol/L: 15.3941

Surface and Volume Properties
Accessible surface: 476.557	Positive charged surface: 288.58	Negative charged surface: 183.951	Volume: 241
Hydrophobic surface: 284.29	Hydrophilic surface: 192.267

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

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Ions/Tautomers related molecules

MMs02334167
NCID-ZINC01705667