MMsINC Database Search


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MMsINC code: MMs00486551

Type: Neutral
Formula: C₁₇H₁₅ClN₅+

SMILES:

Clc1ccc(cc1)-c1c(C#N)c([nH+]c(N)c1C#N)N1CCCC1

InChI:

InChI=1/C17H14ClN5/c18-12-5-3-11(4-6-12)15-13(9-19)16(21)22-17(14(15)10-20)23-7-1-2-8-23/h3-6H,1-2,7-8H2,(H2,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8629 kcal/mol

Physical Properties
Molecular Weight: 324.795 g/mol	logS: -4.78807	SlogP: 2.74687	Reactive groups: 0

Topological Properties
Globularity: 0.0934396	Sterimol/B1: 2.48651	Sterimol/B2: 4.44627	Sterimol/B3: 4.8478
Sterimol/B4: 6.14741	Sterimol/L: 15.5718

Surface and Volume Properties
Accessible surface: 554.313	Positive charged surface: 328.205	Negative charged surface: 225.549	Volume: 304.75
Hydrophobic surface: 354.141	Hydrophilic surface: 200.172

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

MMs00486552
CHEMBLOCK-ZINC00034218