MMsINC Database Search


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MMsINC code: MMs01745512

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)CCNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C19H18N4O/c1-24-14-8-6-13(7-9-14)10-11-20-19-18-17(21-12-22-19)15-4-2-3-5-16(15)23-18/h2-9,12,23H,10-11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3068 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.38059	SlogP: 3.77427	Reactive groups: 0

Topological Properties
Globularity: 0.0316438	Sterimol/B1: 2.63598	Sterimol/B2: 4.74488	Sterimol/B3: 4.75791
Sterimol/B4: 4.78248	Sterimol/L: 20.3756

Surface and Volume Properties
Accessible surface: 602.51	Positive charged surface: 401.368	Negative charged surface: 194.619	Volume: 313
Hydrophobic surface: 487.94	Hydrophilic surface: 114.57

Pharmacophoric Properties
Hydrogen bond donors: 2	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.