MMsINC Database Search


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MMsINC code: MMs02707317

Type: Neutral
Formula: C₁₄H₁₁ClN₄

SMILES:

Clc1ccc(Nc2nc(N)c3c(n2)cccc3)cc1

InChI:

InChI=1/C14H11ClN4/c15-9-5-7-10(8-6-9)17-14-18-12-4-2-1-3-11(12)13(16)19-14/h1-8H,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1189 kcal/mol

Physical Properties
Molecular Weight: 270.723 g/mol	logS: -5.12291	SlogP: 3.609	Reactive groups: 0

Topological Properties
Globularity: 0.020533	Sterimol/B1: 2.52063	Sterimol/B2: 2.87649	Sterimol/B3: 4.05653
Sterimol/B4: 4.59858	Sterimol/L: 15.4806

Surface and Volume Properties
Accessible surface: 476.327	Positive charged surface: 244.39	Negative charged surface: 226.53	Volume: 244.5
Hydrophobic surface: 360.092	Hydrophilic surface: 116.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.