MMsINC Database Search


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MMsINC code: MMs00874554

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O(C)c1ccc(cc1)CNc1ncnc2n(ncc12)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.825 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -5.02921	SlogP: 3.7112	Reactive groups: 0

Topological Properties
Globularity: 0.0314082	Sterimol/B1: 2.27574	Sterimol/B2: 2.97407	Sterimol/B3: 5.02053
Sterimol/B4: 6.23103	Sterimol/L: 22.3608

Surface and Volume Properties
Accessible surface: 653.064	Positive charged surface: 466.905	Negative charged surface: 180.755	Volume: 345.875
Hydrophobic surface: 549.109	Hydrophilic surface: 103.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.