MMsINC Database Search


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MMsINC code: MMs02627002

Type: Neutral
Formula: C₁₅H₁₀N₄O

SMILES:

O=C(c1[nH]c2c(n1)cccc2)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H10N4O/c20-13(14-16-9-5-1-2-6-10(9)17-14)15-18-11-7-3-4-8-12(11)19-15/h1-8H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.766 kcal/mol

Physical Properties
Molecular Weight: 262.272 g/mol	logS: -3.96073	SlogP: 2.6702	Reactive groups: 0

Topological Properties
Globularity: 1.00441e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09865	Sterimol/B3: 3.61473
Sterimol/B4: 5.41972	Sterimol/L: 16.0655

Surface and Volume Properties
Accessible surface: 490.404	Positive charged surface: 272.925	Negative charged surface: 217.479	Volume: 241.875
Hydrophobic surface: 374.012	Hydrophilic surface: 116.392

Pharmacophoric Properties
Hydrogen bond donors: 4	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.