MMsINC Database Search


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MMsINC code: MMs01221912

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1cc(ccc1)C)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2138 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.46783	SlogP: 3.03402	Reactive groups: 0

Topological Properties
Globularity: 0.058273	Sterimol/B1: 2.14528	Sterimol/B2: 2.67233	Sterimol/B3: 3.95559
Sterimol/B4: 6.55422	Sterimol/L: 14.3637

Surface and Volume Properties
Accessible surface: 461.463	Positive charged surface: 310.185	Negative charged surface: 151.278	Volume: 223.875
Hydrophobic surface: 385.345	Hydrophilic surface: 76.118

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.