MMsINC Database Search


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MMsINC code: MMs00867937

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O(CCCC)c1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C18H19N3O/c1-2-3-12-22-15-10-8-14(9-11-15)21-18-16-6-4-5-7-17(16)19-13-20-18/h4-11,13H,2-3,12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3381 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.16058	SlogP: 4.5523	Reactive groups: 0

Topological Properties
Globularity: 0.0136245	Sterimol/B1: 2.70979	Sterimol/B2: 3.08875	Sterimol/B3: 4.19536
Sterimol/B4: 4.88991	Sterimol/L: 19.9404

Surface and Volume Properties
Accessible surface: 577.781	Positive charged surface: 381.642	Negative charged surface: 190.642	Volume: 297.25
Hydrophobic surface: 475.312	Hydrophilic surface: 102.469

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.