MMsINC Database Search


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MMsINC code: MMs02113113

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O(c1nc(ncc1OC)-c1ncccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6746 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.82841	SlogP: 3.3395	Reactive groups: 0

Topological Properties
Globularity: 0.0874947	Sterimol/B1: 2.01019	Sterimol/B2: 3.56548	Sterimol/B3: 3.56885
Sterimol/B4: 10.3011	Sterimol/L: 13.588

Surface and Volume Properties
Accessible surface: 524.56	Positive charged surface: 366.641	Negative charged surface: 157.919	Volume: 266.25
Hydrophobic surface: 480.202	Hydrophilic surface: 44.358

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.