MMsINC Database Search


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MMsINC code: MMs01817982

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

o1cccc1C(=O)N1CCN(CC1)c1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C20H19N5O2/c1-13-4-5-15-14(11-13)17-18(23-15)19(22-12-21-17)24-6-8-25(9-7-24)20(26)16-3-2-10-27-16/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)=130.238 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -4.8406	SlogP: 2.97492	Reactive groups: 0

Topological Properties
Globularity: 0.0409513	Sterimol/B1: 2.77375	Sterimol/B2: 4.07264	Sterimol/B3: 4.33853
Sterimol/B4: 6.92635	Sterimol/L: 17.8016

Surface and Volume Properties
Accessible surface: 605.268	Positive charged surface: 389.348	Negative charged surface: 210.012	Volume: 338
Hydrophobic surface: 484.118	Hydrophilic surface: 121.15

Pharmacophoric Properties
Hydrogen bond donors: 1	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.