MMsINC Database Search


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MMsINC code: MMs03233502

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

Oc1ccc(cc1)\C=N\c1nc2c(n1C)cccc2

InChI:

InChI=1/C15H13N3O/c1-18-14-5-3-2-4-13(14)17-15(18)16-10-11-6-8-12(19)9-7-11/h2-10,19H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3831 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.86312	SlogP: 3.3887	Reactive groups: 0

Topological Properties
Globularity: 0.00437909	Sterimol/B1: 1.97616	Sterimol/B2: 2.16407	Sterimol/B3: 2.51447
Sterimol/B4: 6.9385	Sterimol/L: 16.5143

Surface and Volume Properties
Accessible surface: 491.905	Positive charged surface: 312.09	Negative charged surface: 179.815	Volume: 247.5
Hydrophobic surface: 391.725	Hydrophilic surface: 100.18

Pharmacophoric Properties
Hydrogen bond donors: 1	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.