MMsINC Database Search


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MMsINC code: MMs02237978

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O(C)c1cc2c3-c4ncncc4CCc3[nH]c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7414 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.39502	SlogP: 2.73204	Reactive groups: 0

Topological Properties
Globularity: 0.0200338	Sterimol/B1: 2.89233	Sterimol/B2: 2.95716	Sterimol/B3: 4.47275
Sterimol/B4: 5.6665	Sterimol/L: 13.9886

Surface and Volume Properties
Accessible surface: 463.691	Positive charged surface: 346.33	Negative charged surface: 111.415	Volume: 240.75
Hydrophobic surface: 361.567	Hydrophilic surface: 102.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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.