MMsINC Database Search


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MMsINC code: MMs02794733

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C(=O)c1ccccc1Nc1ncnc(c1)-c1ccccc1)C

InChI:

InChI=1/C18H15N3O2/c1-23-18(22)14-9-5-6-10-15(14)21-17-11-16(19-12-20-17)13-7-3-2-4-8-13/h2-12H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6501 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.99623	SlogP: 3.6738	Reactive groups: 0

Topological Properties
Globularity: 0.31812	Sterimol/B1: 2.50597	Sterimol/B2: 2.74224	Sterimol/B3: 7.13935
Sterimol/B4: 7.54752	Sterimol/L: 12.7154

Surface and Volume Properties
Accessible surface: 550.074	Positive charged surface: 360.368	Negative charged surface: 183.469	Volume: 295.125
Hydrophobic surface: 440.703	Hydrophilic surface: 109.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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.