MMsINC Database Search


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MMsINC code: MMs00662621

Type: Neutral
Formula: C₂₁H₁₅ClN₄O₃

SMILES:

Clc1cc(-c2onc(n2)-c2ccc(NC(=O)c3ccncc3)cc2)c(OC)cc1

InChI:

InChI=1/C21H15ClN4O3/c1-28-18-7-4-15(22)12-17(18)21-25-19(26-29-21)13-2-5-16(6-3-13)24-20(27)14-8-10-23-11-9-14/h2-12H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.823 kcal/mol

Physical Properties
Molecular Weight: 406.829 g/mol	logS: -7.53409	SlogP: 4.7129	Reactive groups: 0

Topological Properties
Globularity: 0.00704159	Sterimol/B1: 2.40435	Sterimol/B2: 2.53532	Sterimol/B3: 3.03554
Sterimol/B4: 8.6118	Sterimol/L: 20.931

Surface and Volume Properties
Accessible surface: 668.828	Positive charged surface: 387.737	Negative charged surface: 281.091	Volume: 360.75
Hydrophobic surface: 564.109	Hydrophilic surface: 104.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.