MMsINC Database Search


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MMsINC code: MMs02246172

Type: Neutral
Formula: C₂₁H₂₁ClN₆O₃

SMILES:

Clc1cc(C(=O)c2ccccc2)c(-n2nc(nc2CNC(=O)CN)C(=O)N(C)C)cc1

InChI:

InChI=1/C21H21ClN6O3/c1-27(2)21(31)20-25-17(12-24-18(29)11-23)28(26-20)16-9-8-14(22)10-15(16)19(30)13-6-4-3-5-7-13/h3-10H,11-12,23H2,1-2H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.689 kcal/mol

Physical Properties
Molecular Weight: 440.891 g/mol	logS: -4.04962	SlogP: 1.6948	Reactive groups: 0

Topological Properties
Globularity: 0.235422	Sterimol/B1: 2.50342	Sterimol/B2: 2.88552	Sterimol/B3: 6.54292
Sterimol/B4: 11.872	Sterimol/L: 14.9238

Surface and Volume Properties
Accessible surface: 693.715	Positive charged surface: 423.928	Negative charged surface: 269.787	Volume: 396.625
Hydrophobic surface: 502.371	Hydrophilic surface: 191.344

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02246173
NCID-ZINC01591479