MMsINC Database Search


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MMsINC code: MMs02696811

Type: Neutral
Formula: C₂₀H₁₇ClN₄

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1Nc1nc(ccc1)C)cccc2

InChI:

InChI=1/C20H17ClN4/c1-14-5-4-8-19(22-14)24-20-23-17-6-2-3-7-18(17)25(20)13-15-9-11-16(21)12-10-15/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5551 kcal/mol

Physical Properties
Molecular Weight: 348.837 g/mol	logS: -5.78935	SlogP: 5.45142	Reactive groups: 0

Topological Properties
Globularity: 0.102571	Sterimol/B1: 3.79754	Sterimol/B2: 4.72624	Sterimol/B3: 5.53732
Sterimol/B4: 7.20601	Sterimol/L: 14.2041

Surface and Volume Properties
Accessible surface: 595.888	Positive charged surface: 314.857	Negative charged surface: 281.031	Volume: 331.875
Hydrophobic surface: 545.385	Hydrophilic surface: 50.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.