MMsINC Database Search


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MMsINC code: MMs01021331

Type: Neutral
Formula: C₁₉H₂₀ClN₅O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CN2N=Cn3c(ccc3)C2=O)c(cc1)C

InChI:

InChI=1/C19H20ClN5O2/c1-14-4-5-15(20)11-17(14)22-7-9-23(10-8-22)18(26)12-25-19(27)16-3-2-6-24(16)13-21-25/h2-6,11,13H,7-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.555 kcal/mol

Physical Properties
Molecular Weight: 385.855 g/mol	logS: -3.38622	SlogP: 2.04592	Reactive groups: 0

Topological Properties
Globularity: 0.0428121	Sterimol/B1: 2.0787	Sterimol/B2: 3.41759	Sterimol/B3: 3.87779
Sterimol/B4: 8.05065	Sterimol/L: 18.6229

Surface and Volume Properties
Accessible surface: 628.749	Positive charged surface: 365.401	Negative charged surface: 263.348	Volume: 351.875
Hydrophobic surface: 486.688	Hydrophilic surface: 142.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.