MMsINC Database Search


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MMsINC code: MMs00404560

Type: Neutral
Formula: C₂₀H₁₇ClN₆O₂

SMILES:

Clc1ccccc1Cn1nnc2c1nc(nc2Nc1cc2OCOc2cc1)CC

InChI:

InChI=1/C20H17ClN6O2/c1-2-17-23-19(22-13-7-8-15-16(9-13)29-11-28-15)18-20(24-17)27(26-25-18)10-12-5-3-4-6-14(12)21/h3-9H,2,10-11H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.353 kcal/mol

Physical Properties
Molecular Weight: 408.849 g/mol	logS: -5.30096	SlogP: 4.22407	Reactive groups: 0

Topological Properties
Globularity: 0.0800091	Sterimol/B1: 2.56444	Sterimol/B2: 3.81613	Sterimol/B3: 4.31849
Sterimol/B4: 7.85958	Sterimol/L: 18.2362

Surface and Volume Properties
Accessible surface: 632.04	Positive charged surface: 387.4	Negative charged surface: 244.641	Volume: 359.375
Hydrophobic surface: 456.376	Hydrophilic surface: 175.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.