MMsINC Database Search


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MMsINC code: MMs00168921

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

o1nc(nc1Cc1ccc(OC)cc1)-c1ncccc1

InChI:

InChI=1/C15H13N3O2/c1-19-12-7-5-11(6-8-12)10-14-17-15(18-20-14)13-4-2-3-9-16-13/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7653 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.7477	SlogP: 2.73097	Reactive groups: 0

Topological Properties
Globularity: 0.0753367	Sterimol/B1: 2.10589	Sterimol/B2: 2.79791	Sterimol/B3: 4.3533
Sterimol/B4: 6.83633	Sterimol/L: 15.649

Surface and Volume Properties
Accessible surface: 515.027	Positive charged surface: 332.749	Negative charged surface: 182.278	Volume: 253.625
Hydrophobic surface: 434.992	Hydrophilic surface: 80.035

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.