MMsINC Database Search


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MMsINC code: MMs01752219

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1nc2nc3c(nc2n1CC=C)cccc3

InChI:

InChI=1/C19H16N4O/c1-3-12-23-18(13-8-10-14(24-2)11-9-13)22-17-19(23)21-16-7-5-4-6-15(16)20-17/h3-11H,1,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.397 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -6.70418	SlogP: 4.1075	Reactive groups: 0

Topological Properties
Globularity: 0.0184472	Sterimol/B1: 2.87328	Sterimol/B2: 2.95461	Sterimol/B3: 3.56384
Sterimol/B4: 7.31941	Sterimol/L: 18.1495

Surface and Volume Properties
Accessible surface: 572.258	Positive charged surface: 360.668	Negative charged surface: 211.59	Volume: 304.125
Hydrophobic surface: 444.495	Hydrophilic surface: 127.763

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.