MMsINC Database Search


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MMsINC code: MMs01807108

Type: Neutral
Formula: C₂₀H₁₉N₅O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)c1ncnc2c1[nH]c1cc(OC)ccc12

InChI:

InChI=1/C20H19N5O3/c1-27-13-4-5-14-15(11-13)23-18-17(14)21-12-22-19(18)24-6-8-25(9-7-24)20(26)16-3-2-10-28-16/h2-5,10-12,23H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.542 kcal/mol

Physical Properties
Molecular Weight: 377.404 g/mol	logS: -4.41706	SlogP: 2.6751	Reactive groups: 0

Topological Properties
Globularity: 0.0375024	Sterimol/B1: 3.41141	Sterimol/B2: 3.4333	Sterimol/B3: 3.52741
Sterimol/B4: 8.45034	Sterimol/L: 17.9886

Surface and Volume Properties
Accessible surface: 621.817	Positive charged surface: 424.858	Negative charged surface: 191.147	Volume: 345.375
Hydrophobic surface: 489.056	Hydrophilic surface: 132.761

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.