MMsINC Database Search


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MMsINC code: MMs03869098

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O1C(C)(c2ccccc2)C1n1nnc2c1cccc2

InChI:

InChI=1/C15H13N3O/c1-15(11-7-3-2-4-8-11)14(19-15)18-13-10-6-5-9-12(13)16-17-18/h2-10,14H,1H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1171 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.31799	SlogP: 3.2825	Reactive groups: 1

Topological Properties
Globularity: 0.0556243	Sterimol/B1: 2.07776	Sterimol/B2: 2.39	Sterimol/B3: 4.30142
Sterimol/B4: 6.33247	Sterimol/L: 14.1588

Surface and Volume Properties
Accessible surface: 465.687	Positive charged surface: 225.899	Negative charged surface: 239.788	Volume: 245.125
Hydrophobic surface: 390.408	Hydrophilic surface: 75.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.