MMsINC Database Search


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MMsINC code: MMs02128080

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

O=C1NC(=NC(=N1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H11N3O/c19-15-17-13(11-7-3-1-4-8-11)16-14(18-15)12-9-5-2-6-10-12/h1-10H,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0644 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -4.46787	SlogP: 2.6032	Reactive groups: 0

Topological Properties
Globularity: 3.96154e-07	Sterimol/B1: 2.099	Sterimol/B2: 2.10038	Sterimol/B3: 3.23435
Sterimol/B4: 7.21472	Sterimol/L: 14.5365

Surface and Volume Properties
Accessible surface: 462.802	Positive charged surface: 232.94	Negative charged surface: 229.862	Volume: 239
Hydrophobic surface: 365.03	Hydrophilic surface: 97.772

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.