MMsINC Database Search


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MMsINC code: MMs00242525

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O(C)c1ccccc1CNc1ncnc2n(nnc12)Cc1ccccc1

InChI:

InChI=1/C19H18N6O/c1-26-16-10-6-5-9-15(16)11-20-18-17-19(22-13-21-18)25(24-23-17)12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9229 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -4.41193	SlogP: 3.4231	Reactive groups: 0

Topological Properties
Globularity: 0.0798272	Sterimol/B1: 2.08291	Sterimol/B2: 3.61486	Sterimol/B3: 4.81997
Sterimol/B4: 7.28949	Sterimol/L: 17.1933

Surface and Volume Properties
Accessible surface: 630.14	Positive charged surface: 419.526	Negative charged surface: 210.614	Volume: 330.625
Hydrophobic surface: 494.75	Hydrophilic surface: 135.39

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.