MMsINC Database Search


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MMsINC code: MMs02309827

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C1N(C)C(=Nc2c1cccc2)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1215 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.75054	SlogP: 2.8718	Reactive groups: 0

Topological Properties
Globularity: 0.0338706	Sterimol/B1: 2.10715	Sterimol/B2: 2.6214	Sterimol/B3: 2.92857
Sterimol/B4: 8.39848	Sterimol/L: 13.6469

Surface and Volume Properties
Accessible surface: 463.021	Positive charged surface: 283.243	Negative charged surface: 179.779	Volume: 241.5
Hydrophobic surface: 409.322	Hydrophilic surface: 53.699

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.