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MMsINC code: MMs02283988

Type: Neutral
Formula: C₁₈H₁₈ClN₅+2

SMILES:

Clc1cc2c(nc(C)c(CCn3cc[nH+]c3)c2-n2cc[nH+]c2)cc1

InChI:

InChI=1/C18H16ClN5/c1-13-15(4-7-23-8-5-20-11-23)18(24-9-6-21-12-24)16-10-14(19)2-3-17(16)22-13/h2-3,5-6,8-12H,4,7H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2986 kcal/mol

Physical Properties
Molecular Weight: 339.83 g/mol	logS: -3.62201	SlogP: 2.92609	Reactive groups: 0

Topological Properties
Globularity: 0.0668296	Sterimol/B1: 2.45916	Sterimol/B2: 3.19095	Sterimol/B3: 3.96788
Sterimol/B4: 9.38756	Sterimol/L: 16.1828

Surface and Volume Properties
Accessible surface: 572.464	Positive charged surface: 414.63	Negative charged surface: 153.125	Volume: 325.375
Hydrophobic surface: 373.019	Hydrophilic surface: 199.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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

MMs02283989
NCID-ZINC01642034