MMsINC Database Search


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MMsINC code: MMs02296643

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

O=C1NN=Cc2[nH]c(cc12)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8508 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -2.88397	SlogP: 1.759	Reactive groups: 0

Topological Properties
Globularity: 5.8002e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09961	Sterimol/B3: 4.11439
Sterimol/B4: 4.19189	Sterimol/L: 13.5573

Surface and Volume Properties
Accessible surface: 406.42	Positive charged surface: 214.534	Negative charged surface: 191.886	Volume: 197.125
Hydrophobic surface: 242.388	Hydrophilic surface: 164.032

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.