MMsINC Database Search


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MMsINC code: MMs02815144

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C1NC(Nc2c1cccc2)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H15N3O/c1-20-10-13(11-6-3-5-9-15(11)20)16-18-14-8-4-2-7-12(14)17(21)19-16/h2-10,16,18H,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2299 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.30885	SlogP: 3.4871	Reactive groups: 0

Topological Properties
Globularity: 0.200929	Sterimol/B1: 2.16303	Sterimol/B2: 3.97985	Sterimol/B3: 4.42921
Sterimol/B4: 8.07334	Sterimol/L: 12.6568

Surface and Volume Properties
Accessible surface: 491.821	Positive charged surface: 304.963	Negative charged surface: 182.679	Volume: 270.125
Hydrophobic surface: 402.491	Hydrophilic surface: 89.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.