MMsINC Database Search


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MMsINC code: MMs00962156

Type: Neutral
Formula: C₁₈H₁₉ClN₄O₂

SMILES:

Clc1ccccc1CN1CCN(CC(=O)NCc2ncccc2)C1=O

InChI:

InChI=1/C18H19ClN4O2/c19-16-7-2-1-5-14(16)12-22-9-10-23(18(22)25)13-17(24)21-11-15-6-3-4-8-20-15/h1-8H,9-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4161 kcal/mol

Physical Properties
Molecular Weight: 358.829 g/mol	logS: -2.87863	SlogP: 2.8218	Reactive groups: 0

Topological Properties
Globularity: 0.0398861	Sterimol/B1: 2.8033	Sterimol/B2: 4.31416	Sterimol/B3: 4.50952
Sterimol/B4: 4.74907	Sterimol/L: 19.3419

Surface and Volume Properties
Accessible surface: 617.174	Positive charged surface: 409.194	Negative charged surface: 207.981	Volume: 333.125
Hydrophobic surface: 526.479	Hydrophilic surface: 90.695

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.