MMsINC Database Search


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MMsINC code: MMs02847629

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(Nc1ncccc1C)c1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2578 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.28934	SlogP: 2.22452	Reactive groups: 0

Topological Properties
Globularity: 0.00575619	Sterimol/B1: 2.14178	Sterimol/B2: 2.30719	Sterimol/B3: 2.52816
Sterimol/B4: 6.73457	Sterimol/L: 13.8522

Surface and Volume Properties
Accessible surface: 446.527	Positive charged surface: 283.5	Negative charged surface: 163.028	Volume: 221.125
Hydrophobic surface: 356.997	Hydrophilic surface: 89.53

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.