MMsINC Database Search


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MMsINC code: MMs01681106

Type: Neutral
Formula: C₁₈H₁₅ClN₄

SMILES:

Clc1ccc(cc1)C1n2nc(nc2-c2c(N1)cccc2)C1CC1

InChI:

InChI=1/C18H15ClN4/c19-13-9-7-12(8-10-13)17-20-15-4-2-1-3-14(15)18-21-16(11-5-6-11)22-23(17)18/h1-4,7-11,17,20H,5-6H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.863 kcal/mol

Physical Properties
Molecular Weight: 322.799 g/mol	logS: -5.18506	SlogP: 4.5438	Reactive groups: 0

Topological Properties
Globularity: 0.166624	Sterimol/B1: 2.31864	Sterimol/B2: 3.60716	Sterimol/B3: 4.73866
Sterimol/B4: 9.84243	Sterimol/L: 13.8675

Surface and Volume Properties
Accessible surface: 555.322	Positive charged surface: 296.236	Negative charged surface: 259.086	Volume: 301.5
Hydrophobic surface: 460.476	Hydrophilic surface: 94.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.