MMsINC Database Search


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MMsINC code: MMs01750854

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O(CC)c1cc2c3ncnc(NCc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C19H18N4O/c1-2-24-14-8-9-16-15(10-14)17-18(23-16)19(22-12-21-17)20-11-13-6-4-3-5-7-13/h3-10,12,23H,2,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.277 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.64633	SlogP: 4.3883	Reactive groups: 0

Topological Properties
Globularity: 0.0280454	Sterimol/B1: 3.61659	Sterimol/B2: 3.61893	Sterimol/B3: 3.65242
Sterimol/B4: 6.47	Sterimol/L: 19.3558

Surface and Volume Properties
Accessible surface: 600.472	Positive charged surface: 392.679	Negative charged surface: 201.815	Volume: 311.75
Hydrophobic surface: 467.393	Hydrophilic surface: 133.079

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.