MMsINC Database Search


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MMsINC code: MMs02093469

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

O=C1Nc2c(Nc3ncccc13)cccc2

InChI:

InChI=1/C12H9N3O/c16-12-8-4-3-7-13-11(8)14-9-5-1-2-6-10(9)15-12/h1-7H,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3754 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -2.38281	SlogP: 2.3909	Reactive groups: 0

Topological Properties
Globularity: 0.100365	Sterimol/B1: 2.47	Sterimol/B2: 2.82195	Sterimol/B3: 3.83567
Sterimol/B4: 5.77533	Sterimol/L: 11.8541

Surface and Volume Properties
Accessible surface: 398.87	Positive charged surface: 242.846	Negative charged surface: 156.023	Volume: 195.5
Hydrophobic surface: 292.765	Hydrophilic surface: 106.105

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