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MMsINC code: MMs01132935

Type: Neutral
Formula: C₂₁H₁₈ClN₅O

SMILES:

Clc1ccc(cc1)-c1nn2c(N=CC(C(=O)NCc3ncccc3)=C2CC)c1

InChI:

InChI=1/C21H18ClN5O/c1-2-19-17(21(28)25-12-16-5-3-4-10-23-16)13-24-20-11-18(26-27(19)20)14-6-8-15(22)9-7-14/h3-11,13H,2,12H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1723 kcal/mol

Physical Properties
Molecular Weight: 391.862 g/mol	logS: -5.08668	SlogP: 4.5183	Reactive groups: 0

Topological Properties
Globularity: 0.0247041	Sterimol/B1: 2.55312	Sterimol/B2: 2.66306	Sterimol/B3: 4.49753
Sterimol/B4: 7.39198	Sterimol/L: 21.7357

Surface and Volume Properties
Accessible surface: 660.203	Positive charged surface: 373.376	Negative charged surface: 286.827	Volume: 362.875
Hydrophobic surface: 545.14	Hydrophilic surface: 115.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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.