MMsINC Database Search


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MMsINC code: MMs01004676

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)Nc2nc3cc(N(C)C)ccc3nc12

InChI:

InChI=1/C20H19N5O2/c1-24(2)14-8-9-15-16(12-14)22-18-17(21-15)19(26)25(20(27)23-18)11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7045 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -3.35207	SlogP: 2.92617	Reactive groups: 0

Topological Properties
Globularity: 0.0111938	Sterimol/B1: 2.51379	Sterimol/B2: 3.06051	Sterimol/B3: 3.37581
Sterimol/B4: 5.53828	Sterimol/L: 20.7383

Surface and Volume Properties
Accessible surface: 616.576	Positive charged surface: 411.914	Negative charged surface: 204.663	Volume: 339.125
Hydrophobic surface: 463.418	Hydrophilic surface: 153.158

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.