MMsINC Database Search


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MMsINC code: MMs00376979

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

Oc1c2c([nH]c1N=Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C15H13N3O/c1-10-6-8-11(9-7-10)17-18-15-14(19)12-4-2-3-5-13(12)16-15/h2-9,16,19H,1H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4215 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.99081	SlogP: 4.59732	Reactive groups: 0

Topological Properties
Globularity: 0.00368353	Sterimol/B1: 2.16912	Sterimol/B2: 2.51063	Sterimol/B3: 4.24492
Sterimol/B4: 4.32787	Sterimol/L: 16.7927

Surface and Volume Properties
Accessible surface: 505.286	Positive charged surface: 273.663	Negative charged surface: 226.059	Volume: 247.25
Hydrophobic surface: 439.995	Hydrophilic surface: 65.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.