MMsINC Database Search


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MMsINC code: MMs01749379

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O(C)c1cc(ccc1)-c1nc2nc3c(nc2n1CCC)cccc3

InChI:

InChI=1/C19H18N4O/c1-3-11-23-18(13-7-6-8-14(12-13)24-2)22-17-19(23)21-16-10-5-4-9-15(16)20-17/h4-10,12H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.208 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -6.73693	SlogP: 4.3315	Reactive groups: 0

Topological Properties
Globularity: 0.0187068	Sterimol/B1: 2.13425	Sterimol/B2: 2.64722	Sterimol/B3: 3.07602
Sterimol/B4: 9.13285	Sterimol/L: 17.1037

Surface and Volume Properties
Accessible surface: 568.891	Positive charged surface: 373.01	Negative charged surface: 195.881	Volume: 310.875
Hydrophobic surface: 473.268	Hydrophilic surface: 95.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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.