MMsINC Database Search


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MMsINC code: MMs02742789

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

Oc1ccc(NC(=O)c2ccc(N)cc2)cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H16N4O2/c21-13-7-5-12(6-8-13)20(26)22-14-9-10-18(25)15(11-14)19-23-16-3-1-2-4-17(16)24-19/h1-11,25H,21H2,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9391 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -5.81916	SlogP: 3.77	Reactive groups: 0

Topological Properties
Globularity: 0.0117262	Sterimol/B1: 2.59899	Sterimol/B2: 3.01798	Sterimol/B3: 3.51532
Sterimol/B4: 8.30678	Sterimol/L: 18.6453

Surface and Volume Properties
Accessible surface: 597.827	Positive charged surface: 354.05	Negative charged surface: 243.777	Volume: 319.75
Hydrophobic surface: 435.265	Hydrophilic surface: 162.562

Pharmacophoric Properties
Hydrogen bond donors: 5	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.