MMsINC Database Search


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MMsINC code: MMs00129564

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O=C(Nc1ccc(N)cc1)c1ccncc1

InChI:

InChI=1/C12H11N3O/c13-10-1-3-11(4-2-10)15-12(16)9-5-7-14-8-6-9/h1-8H,13H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4139 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -1.81761	SlogP: 1.9161	Reactive groups: 0

Topological Properties
Globularity: 0.0155027	Sterimol/B1: 2.10476	Sterimol/B2: 2.56508	Sterimol/B3: 2.91607
Sterimol/B4: 4.9165	Sterimol/L: 14.3175

Surface and Volume Properties
Accessible surface: 427.392	Positive charged surface: 281.228	Negative charged surface: 146.165	Volume: 204.75
Hydrophobic surface: 311.716	Hydrophilic surface: 115.676

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.