MMsINC Database Search


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MMsINC code: MMs02518437

Type: Neutral
Formula: C₁₈H₁₅ClN₄O

SMILES:

Clc1ncnc2n(c(nc12)C#Cc1ccccc1)C1OCCCC1

InChI:

InChI=1/C18H15ClN4O/c19-17-16-18(21-12-20-17)23(15-8-4-5-11-24-15)14(22-16)10-9-13-6-2-1-3-7-13/h1-3,6-7,12,15H,4-5,8,11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9774 kcal/mol

Physical Properties
Molecular Weight: 338.798 g/mol	logS: -5.69054	SlogP: 3.67411	Reactive groups: 0

Topological Properties
Globularity: 0.0525235	Sterimol/B1: 3.45032	Sterimol/B2: 3.6184	Sterimol/B3: 5.62479
Sterimol/B4: 6.72406	Sterimol/L: 16.2289

Surface and Volume Properties
Accessible surface: 574.436	Positive charged surface: 321.323	Negative charged surface: 253.113	Volume: 313
Hydrophobic surface: 469.695	Hydrophilic surface: 104.741

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.