MMsINC Database Search


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MMsINC code: MMs02116356

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1nc[nH]c1

InChI:

InChI=1/C12H9N3O/c16-12-10(5-8-6-13-7-14-8)9-3-1-2-4-11(9)15-12/h1-7H,(H,13,14)(H,15,16)/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4621 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -2.74982	SlogP: 1.9024	Reactive groups: 0

Topological Properties
Globularity: 1.65981e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09914	Sterimol/B3: 2.4959
Sterimol/B4: 5.63223	Sterimol/L: 13.6373

Surface and Volume Properties
Accessible surface: 407.954	Positive charged surface: 261.123	Negative charged surface: 146.831	Volume: 200.375
Hydrophobic surface: 286.978	Hydrophilic surface: 120.976

Pharmacophoric Properties
Hydrogen bond donors: 3	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.