MMsINC Database Search


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MMsINC code: MMs02260198

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1ccc(Nc2ccccc2)cc1)N

InChI:

InChI=1/C13H13N3O/c14-13(17)16-12-8-6-11(7-9-12)15-10-4-2-1-3-5-10/h1-9,15H,(H3,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2068 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -3.1545	SlogP: 2.9208	Reactive groups: 0

Topological Properties
Globularity: 0.0319582	Sterimol/B1: 2.61704	Sterimol/B2: 2.71177	Sterimol/B3: 2.87235
Sterimol/B4: 5.99637	Sterimol/L: 14.6661

Surface and Volume Properties
Accessible surface: 450.491	Positive charged surface: 277.147	Negative charged surface: 173.344	Volume: 221.25
Hydrophobic surface: 305.201	Hydrophilic surface: 145.29

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.