MMsINC Database Search


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MMsINC code: MMs02128899

Type: Neutral
Formula: C₁₇H₁₃N₃O

SMILES:

O=C1c2c(n(nc2C)-c2ccccc2)Nc2c1cccc2

InChI:

InChI=1/C17H13N3O/c1-11-15-16(21)13-9-5-6-10-14(13)18-17(15)20(19-11)12-7-3-2-4-8-12/h2-10H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8712 kcal/mol

Physical Properties
Molecular Weight: 275.311 g/mol	logS: -4.21107	SlogP: 3.46872	Reactive groups: 0

Topological Properties
Globularity: 0.0343097	Sterimol/B1: 2.10569	Sterimol/B2: 2.69088	Sterimol/B3: 2.98471
Sterimol/B4: 9.18462	Sterimol/L: 14.2123

Surface and Volume Properties
Accessible surface: 494.723	Positive charged surface: 260.492	Negative charged surface: 234.231	Volume: 262.75
Hydrophobic surface: 445.382	Hydrophilic surface: 49.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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.