MMsINC Database Search


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MMsINC code: MMs00612596

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

o1nc(nc1-c1ccc(cc1)CC)-c1ccncc1

InChI:

InChI=1/C15H13N3O/c1-2-11-3-5-13(6-4-11)15-17-14(18-19-15)12-7-9-16-10-8-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4877 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -5.76857	SlogP: 3.36097	Reactive groups: 0

Topological Properties
Globularity: 0.0156448	Sterimol/B1: 2.05527	Sterimol/B2: 3.46103	Sterimol/B3: 3.78667
Sterimol/B4: 4.56199	Sterimol/L: 16.9707

Surface and Volume Properties
Accessible surface: 499.311	Positive charged surface: 313.882	Negative charged surface: 185.429	Volume: 246
Hydrophobic surface: 410.587	Hydrophilic surface: 88.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.