MMsINC Database Search


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MMsINC code: MMs03107845

Type: Neutral
Formula: C₁₆H₁₃ClN₄

SMILES:

Clc1ccccc1-c1ncnc(NCc2cccnc2)c1

InChI:

InChI=1/C16H13ClN4/c17-14-6-2-1-5-13(14)15-8-16(21-11-20-15)19-10-12-4-3-7-18-9-12/h1-9,11H,10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3614 kcal/mol

Physical Properties
Molecular Weight: 296.761 g/mol	logS: -4.03469	SlogP: 4.0705	Reactive groups: 0

Topological Properties
Globularity: 0.0384201	Sterimol/B1: 2.54373	Sterimol/B2: 3.4938	Sterimol/B3: 3.74343
Sterimol/B4: 7.97964	Sterimol/L: 16.7625

Surface and Volume Properties
Accessible surface: 528.329	Positive charged surface: 317.716	Negative charged surface: 205.077	Volume: 273.5
Hydrophobic surface: 428.344	Hydrophilic surface: 99.985

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.