MMsINC Database Search


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MMsINC code: MMs02629280

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

O=C1c2c(NC=C1C(=O)Nc1ncccn1)cccc2

InChI:

InChI=1/C14H10N4O2/c19-12-9-4-1-2-5-11(9)17-8-10(12)13(20)18-14-15-6-3-7-16-14/h1-8H,(H,17,19)(H,15,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6907 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -3.41828	SlogP: 1.6074	Reactive groups: 1

Topological Properties
Globularity: 0.000493986	Sterimol/B1: 2.16555	Sterimol/B2: 2.19707	Sterimol/B3: 2.51761
Sterimol/B4: 5.94977	Sterimol/L: 16.3096

Surface and Volume Properties
Accessible surface: 472.796	Positive charged surface: 298.493	Negative charged surface: 174.304	Volume: 238
Hydrophobic surface: 347.651	Hydrophilic surface: 125.145

Pharmacophoric Properties
Hydrogen bond donors: 2	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.