MMsINC Database Search


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MMsINC code: MMs01456579

Type: Neutral
Formula: C₁₆H₁₄ClN₅O₂

SMILES:

Clc1ncc(cc1)C(=O)NNC(=O)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C16H14ClN5O2/c1-22-12-5-3-2-4-11(12)19-14(22)8-15(23)20-21-16(24)10-6-7-13(17)18-9-10/h2-7,9H,8H2,1H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9812 kcal/mol

Physical Properties
Molecular Weight: 343.774 g/mol	logS: -3.57781	SlogP: 1.98457	Reactive groups: 0

Topological Properties
Globularity: 0.0588464	Sterimol/B1: 2.13183	Sterimol/B2: 2.38295	Sterimol/B3: 5.63361
Sterimol/B4: 6.32038	Sterimol/L: 18.7859

Surface and Volume Properties
Accessible surface: 588.32	Positive charged surface: 321.698	Negative charged surface: 266.622	Volume: 300.75
Hydrophobic surface: 444.062	Hydrophilic surface: 144.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.