MMsINC Database Search


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MMsINC code: MMs02632495

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=N\Oc1ncnc2c1cccc2

InChI:

InChI=1/C16H13N3O2/c1-20-13-8-6-12(7-9-13)10-19-21-16-14-4-2-3-5-15(14)17-11-18-16/h2-11H,1H3/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1563 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.46205	SlogP: 3.0513	Reactive groups: 0

Topological Properties
Globularity: 0.116582	Sterimol/B1: 2.16624	Sterimol/B2: 4.72368	Sterimol/B3: 5.05083
Sterimol/B4: 6.27735	Sterimol/L: 15.7054

Surface and Volume Properties
Accessible surface: 540.731	Positive charged surface: 345.312	Negative charged surface: 189.712	Volume: 267.625
Hydrophobic surface: 429.841	Hydrophilic surface: 110.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.