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MMsINC code: MMs00486552

Type: Tautomer
Formula: C₁₇H₁₄ClN₅

SMILES:

Clc1ccc(cc1)-c1c(C#N)c(nc(N)c1C#N)N1CCCC1

InChI:

InChI=1/C17H14ClN5/c18-12-5-3-11(4-6-12)15-13(9-19)16(21)22-17(14(15)10-20)23-7-1-2-8-23/h3-6H,1-2,7-8H2,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.938 kcal/mol

Physical Properties
Molecular Weight: 323.787 g/mol	logS: -4.81246	SlogP: 3.32777	Reactive groups: 0

Topological Properties
Globularity: 0.0665444	Sterimol/B1: 2.2911	Sterimol/B2: 4.08226	Sterimol/B3: 5.0316
Sterimol/B4: 5.35169	Sterimol/L: 15.7225

Surface and Volume Properties
Accessible surface: 543.021	Positive charged surface: 308.348	Negative charged surface: 234.109	Volume: 296.75
Hydrophobic surface: 344.658	Hydrophilic surface: 198.363

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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Parent related molecule:

MMs00486551
CHEMBLOCK-ZINC00034218