MMsINC Database Search


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MMsINC code: MMs00731700

Type: Neutral
Formula: C₁₅H₁₃ClN₄

SMILES:

Clc1cc(Nc2nc(N)c3c(n2)cccc3)ccc1C

InChI:

InChI=1/C15H13ClN4/c1-9-6-7-10(8-12(9)16)18-15-19-13-5-3-2-4-11(13)14(17)20-15/h2-8H,1H3,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9478 kcal/mol

Physical Properties
Molecular Weight: 284.75 g/mol	logS: -5.28338	SlogP: 3.91742	Reactive groups: 0

Topological Properties
Globularity: 0.0201887	Sterimol/B1: 2.62376	Sterimol/B2: 3.35252	Sterimol/B3: 3.57861
Sterimol/B4: 5.03013	Sterimol/L: 15.4056

Surface and Volume Properties
Accessible surface: 494.386	Positive charged surface: 268.098	Negative charged surface: 221.428	Volume: 260.125
Hydrophobic surface: 380.14	Hydrophilic surface: 114.246

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.