MMsINC Database Search


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MMsINC code: MMs00838916

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

o1nc(nc1CNc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C16H15N3O/c1-12-7-9-13(10-8-12)16-18-15(20-19-16)11-17-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6528 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -5.22201	SlogP: 3.92352	Reactive groups: 0

Topological Properties
Globularity: 0.0421559	Sterimol/B1: 2.58489	Sterimol/B2: 3.27785	Sterimol/B3: 3.69683
Sterimol/B4: 5.0028	Sterimol/L: 18.3641

Surface and Volume Properties
Accessible surface: 536.476	Positive charged surface: 299.027	Negative charged surface: 237.45	Volume: 263.5
Hydrophobic surface: 461.832	Hydrophilic surface: 74.644

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.