MMsINC Database Search


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MMsINC code: MMs00983532

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1ccc(cc1)CNC1=Nn2c(nnc2-c2ccccc2)C=C1

InChI:

InChI=1/C18H14ClN5/c19-15-8-6-13(7-9-15)12-20-16-10-11-17-21-22-18(24(17)23-16)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9923 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -5.90454	SlogP: 3.8431	Reactive groups: 0

Topological Properties
Globularity: 0.0498894	Sterimol/B1: 2.53832	Sterimol/B2: 3.55742	Sterimol/B3: 3.70967
Sterimol/B4: 9.45215	Sterimol/L: 17.3419

Surface and Volume Properties
Accessible surface: 579.267	Positive charged surface: 273.676	Negative charged surface: 305.591	Volume: 308.875
Hydrophobic surface: 504.22	Hydrophilic surface: 75.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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.