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MMsINC code: MMs02865410

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(Nc1ccccc1)c1cc2c(cc(cc2)C(N)=N)cc1

InChI:

InChI=1/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0372 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -5.68563	SlogP: 3.37617	Reactive groups: 0

Topological Properties
Globularity: 0.00727672	Sterimol/B1: 2.54236	Sterimol/B2: 2.76698	Sterimol/B3: 3.84154
Sterimol/B4: 4.52426	Sterimol/L: 18.5886

Surface and Volume Properties
Accessible surface: 525.784	Positive charged surface: 281.028	Negative charged surface: 236.105	Volume: 282.125
Hydrophobic surface: 374.464	Hydrophilic surface: 151.32

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02865411
PUBCHEM-ZINC02047486