MMsINC Database Search


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MMsINC code: MMs03215541

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

O=Nn1c2c(c3c1cccc3)ccnc2C

InChI:

InChI=1/C12H9N3O/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)15(12)14-16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.42 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -3.01006	SlogP: 3.02742	Reactive groups: 0

Topological Properties
Globularity: 0.00937821	Sterimol/B1: 2.09861	Sterimol/B2: 2.51206	Sterimol/B3: 3.7017
Sterimol/B4: 6.03663	Sterimol/L: 11.6699

Surface and Volume Properties
Accessible surface: 396.9	Positive charged surface: 196.946	Negative charged surface: 187.985	Volume: 197
Hydrophobic surface: 383.886	Hydrophilic surface: 13.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.