MMsINC Database Search


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MMsINC code: MMs02232487

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(N)c1nccc2c1c(c1c([nH]c3c1cccc3)c2C)C

InChI:

InChI=1/C18H15N3O/c1-9-11-7-8-20-17(18(19)22)14(11)10(2)15-12-5-3-4-6-13(12)21-16(9)15/h3-8,21H,1-2H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.239 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -5.18063	SlogP: 3.58504	Reactive groups: 0

Topological Properties
Globularity: 0.0293047	Sterimol/B1: 1.969	Sterimol/B2: 2.83018	Sterimol/B3: 3.19661
Sterimol/B4: 8.84323	Sterimol/L: 14.0025

Surface and Volume Properties
Accessible surface: 483.648	Positive charged surface: 276.904	Negative charged surface: 186.244	Volume: 273.5
Hydrophobic surface: 361.791	Hydrophilic surface: 121.857

Pharmacophoric Properties
Hydrogen bond donors: 2	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.