MMsINC Database Search


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MMsINC code: MMs01751871

Type: Neutral
Formula: C₁₈H₁₅ClN₄

SMILES:

Clc1cc(ccc1)-c1nc2nc3c(nc2n1CCC)cccc3

InChI:

InChI=1/C18H15ClN4/c1-2-10-23-17(12-6-5-7-13(19)11-12)22-16-18(23)21-15-9-4-3-8-14(15)20-16/h3-9,11H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6639 kcal/mol

Physical Properties
Molecular Weight: 322.799 g/mol	logS: -7.42084	SlogP: 4.9763	Reactive groups: 0

Topological Properties
Globularity: 0.0215205	Sterimol/B1: 2.11607	Sterimol/B2: 2.61644	Sterimol/B3: 3.0928
Sterimol/B4: 9.87088	Sterimol/L: 16.0323

Surface and Volume Properties
Accessible surface: 554.113	Positive charged surface: 296.381	Negative charged surface: 257.732	Volume: 299.625
Hydrophobic surface: 468.294	Hydrophilic surface: 85.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.