MMsINC Database Search


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MMsINC code: MMs03241033

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O(C)c1ccccc1C(O)c1cccnc1-n1nnc2c1cccc2

InChI:

InChI=1/C19H16N4O2/c1-25-17-11-5-2-7-13(17)18(24)14-8-6-12-20-19(14)23-16-10-4-3-9-15(16)21-22-23/h2-12,18,24H,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.513 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -3.51695	SlogP: 3.0013	Reactive groups: 0

Topological Properties
Globularity: 0.152275	Sterimol/B1: 2.17719	Sterimol/B2: 2.29924	Sterimol/B3: 6.50707
Sterimol/B4: 7.34377	Sterimol/L: 16.118

Surface and Volume Properties
Accessible surface: 559.521	Positive charged surface: 342.99	Negative charged surface: 216.531	Volume: 310.75
Hydrophobic surface: 469.264	Hydrophilic surface: 90.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.