MMsINC Database Search


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MMsINC code: MMs02771585

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)Nc1cccnc1

InChI:

InChI=1/C16H13N3O/c20-16(19-15-6-3-9-17-11-15)18-14-8-7-12-4-1-2-5-13(12)10-14/h1-11H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8812 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.87179	SlogP: 3.8788	Reactive groups: 0

Topological Properties
Globularity: 0.0289095	Sterimol/B1: 2.82585	Sterimol/B2: 3.1135	Sterimol/B3: 3.15769
Sterimol/B4: 4.55085	Sterimol/L: 16.7231

Surface and Volume Properties
Accessible surface: 502.431	Positive charged surface: 309.287	Negative charged surface: 182.073	Volume: 254.375
Hydrophobic surface: 425.884	Hydrophilic surface: 76.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.