MMsINC Database Search


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MMsINC code: MMs01021915

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O(C)c1ccccc1CNc1nc2n(c3c(c2nn1)cccc3)CC

InChI:

InChI=1/C19H19N5O/c1-3-24-15-10-6-5-9-14(15)17-18(24)21-19(23-22-17)20-12-13-8-4-7-11-16(13)25-2/h4-11H,3,12H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9856 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -5.58814	SlogP: 4.1529	Reactive groups: 0

Topological Properties
Globularity: 0.0790809	Sterimol/B1: 2.44457	Sterimol/B2: 3.7796	Sterimol/B3: 4.99336
Sterimol/B4: 7.58198	Sterimol/L: 17.9849

Surface and Volume Properties
Accessible surface: 604.697	Positive charged surface: 396.993	Negative charged surface: 202.735	Volume: 326.375
Hydrophobic surface: 499.273	Hydrophilic surface: 105.424

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.