MMsINC Database Search


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MMsINC code: MMs00878977

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

O1c2cc(Nc3n4c(nc3-c3ccncc3)C=CC=C4C)ccc2OC1

InChI:

InChI=1/C20H16N4O2/c1-13-3-2-4-18-23-19(14-7-9-21-10-8-14)20(24(13)18)22-15-5-6-16-17(11-15)26-12-25-16/h2-11,22H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.197 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -3.9456	SlogP: 4.305	Reactive groups: 0

Topological Properties
Globularity: 0.1774	Sterimol/B1: 2.48179	Sterimol/B2: 2.67897	Sterimol/B3: 5.39598
Sterimol/B4: 9.66255	Sterimol/L: 14.6461

Surface and Volume Properties
Accessible surface: 564.254	Positive charged surface: 371.416	Negative charged surface: 192.839	Volume: 321.375
Hydrophobic surface: 471.296	Hydrophilic surface: 92.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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.