MMsINC Database Search


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MMsINC code: MMs03700690

Type: Neutral
Formula: C₂₁H₁₇ClN₄O₂

SMILES:

Clc1cc(-n2nc(c3c2nc(cc3C(OCC)=O)-c2ccncc2)C)ccc1

InChI:

InChI=1/C21H17ClN4O2/c1-3-28-21(27)17-12-18(14-7-9-23-10-8-14)24-20-19(17)13(2)25-26(20)16-6-4-5-15(22)11-16/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.572 kcal/mol

Physical Properties
Molecular Weight: 392.846 g/mol	logS: -6.25805	SlogP: 4.62102	Reactive groups: 0

Topological Properties
Globularity: 0.0313285	Sterimol/B1: 2.54101	Sterimol/B2: 3.99909	Sterimol/B3: 5.67636
Sterimol/B4: 7.97272	Sterimol/L: 17.2197

Surface and Volume Properties
Accessible surface: 647.222	Positive charged surface: 372.259	Negative charged surface: 263.678	Volume: 359.375
Hydrophobic surface: 562.331	Hydrophilic surface: 84.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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.