MMsINC Database Search


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MMsINC code: MMs00996917

Type: Neutral
Formula: C₂₀H₁₂N₄O₂

SMILES:

O=C1N(C(=O)c2c1ccnc2)c1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H12N4O2/c25-19-14-9-10-21-11-15(14)20(26)24(19)13-7-5-12(6-8-13)18-22-16-3-1-2-4-17(16)23-18/h1-11H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6961 kcal/mol

Physical Properties
Molecular Weight: 340.342 g/mol	logS: -5.60581	SlogP: 3.4255	Reactive groups: 0

Topological Properties
Globularity: 2.9071e-07	Sterimol/B1: 2.09728	Sterimol/B2: 2.10375	Sterimol/B3: 3.31856
Sterimol/B4: 4.67795	Sterimol/L: 19.5867

Surface and Volume Properties
Accessible surface: 574.298	Positive charged surface: 329.881	Negative charged surface: 244.417	Volume: 308.125
Hydrophobic surface: 452.184	Hydrophilic surface: 122.114

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.