MMsINC Database Search


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MMsINC code: MMs00915215

Type: Neutral
Formula: C₂₀H₁₉ClN₆O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NCc1cccnc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H19ClN6O2/c1-25-17-16(18(28)26(2)20(25)29)27(12-13-5-7-15(21)8-6-13)19(24-17)23-11-14-4-3-9-22-10-14/h3-10H,11-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7529 kcal/mol

Physical Properties
Molecular Weight: 410.865 g/mol	logS: -4.09848	SlogP: 3.7665	Reactive groups: 0

Topological Properties
Globularity: 0.0936935	Sterimol/B1: 2.13076	Sterimol/B2: 2.93145	Sterimol/B3: 5.14667
Sterimol/B4: 11.4338	Sterimol/L: 16.8126

Surface and Volume Properties
Accessible surface: 656.627	Positive charged surface: 439.092	Negative charged surface: 217.536	Volume: 370.75
Hydrophobic surface: 539.543	Hydrophilic surface: 117.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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.