MMsINC Database Search


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MMsINC code: MMs00108763

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

Oc1ccc2c(cccc2)c1CNc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H15N3O/c22-17-10-9-12-5-1-2-6-13(12)14(17)11-19-18-20-15-7-3-4-8-16(15)21-18/h1-10,22H,11H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1623 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -5.48661	SlogP: 4.3002	Reactive groups: 0

Topological Properties
Globularity: 0.063417	Sterimol/B1: 2.66489	Sterimol/B2: 3.78521	Sterimol/B3: 4.10728
Sterimol/B4: 7.38946	Sterimol/L: 16.0849

Surface and Volume Properties
Accessible surface: 536.893	Positive charged surface: 300.427	Negative charged surface: 226.527	Volume: 279.625
Hydrophobic surface: 419.796	Hydrophilic surface: 117.097

Pharmacophoric Properties
Hydrogen bond donors: 4	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.