MMsINC Database Search


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MMsINC code: MMs02995226

Type: Neutral
Formula: C₁₁H₈N₄O

SMILES:

O=C1NC=C(C=N1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C11H8N4O/c16-11-12-5-7(6-13-11)10-14-8-3-1-2-4-9(8)15-10/h1-6H,(H,14,15)(H,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7728 kcal/mol

Physical Properties
Molecular Weight: 212.212 g/mol	logS: -2.39681	SlogP: 1.6978	Reactive groups: 0

Topological Properties
Globularity: 3.70293e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09938	Sterimol/B3: 3.33378
Sterimol/B4: 4.57122	Sterimol/L: 14.1043

Surface and Volume Properties
Accessible surface: 404.223	Positive charged surface: 226.269	Negative charged surface: 177.954	Volume: 191.75
Hydrophobic surface: 241.88	Hydrophilic surface: 162.343

Pharmacophoric Properties
Hydrogen bond donors: 3	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.