MMsINC Database Search


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MMsINC code: MMs02699113

Type: Neutral
Formula: C₁₈H₁₅N₃

SMILES:

n1cc(ccc1)\C=N\c1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C18H15N3/c1-2-6-17(7-3-1)21-18-10-8-16(9-11-18)20-14-15-5-4-12-19-13-15/h1-14,21H/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4619 kcal/mol

Physical Properties
Molecular Weight: 273.339 g/mol	logS: -3.6718	SlogP: 4.5758	Reactive groups: 0

Topological Properties
Globularity: 0.0416788	Sterimol/B1: 2.27869	Sterimol/B2: 3.03188	Sterimol/B3: 3.75632
Sterimol/B4: 6.45395	Sterimol/L: 18.1096

Surface and Volume Properties
Accessible surface: 540.863	Positive charged surface: 347.513	Negative charged surface: 193.35	Volume: 282
Hydrophobic surface: 487.759	Hydrophilic surface: 53.104

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.