MMsINC Database Search


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MMsINC code: MMs01972657

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1ccccc1C)Nc1ccncc1

InChI:

InChI=1/C13H13N3O/c1-10-4-2-3-5-12(10)16-13(17)15-11-6-8-14-9-7-11/h2-9H,1H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0163 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.15438	SlogP: 3.03402	Reactive groups: 0

Topological Properties
Globularity: 0.0174252	Sterimol/B1: 1.969	Sterimol/B2: 2.45338	Sterimol/B3: 2.59101
Sterimol/B4: 6.83506	Sterimol/L: 14.0872

Surface and Volume Properties
Accessible surface: 449.744	Positive charged surface: 298.373	Negative charged surface: 151.371	Volume: 222.75
Hydrophobic surface: 382.589	Hydrophilic surface: 67.155

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.