MMsINC Database Search


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MMsINC code: MMs03079851

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1[nH]c2c(n1)c(ccc2)C(=O)N

InChI:

InChI=1/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5232 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -4.79274	SlogP: 2.3374	Reactive groups: 0

Topological Properties
Globularity: 0.00324033	Sterimol/B1: 2.37445	Sterimol/B2: 2.37467	Sterimol/B3: 3.36829
Sterimol/B4: 6.40538	Sterimol/L: 14.505

Surface and Volume Properties
Accessible surface: 497.507	Positive charged surface: 316.812	Negative charged surface: 180.695	Volume: 252.125
Hydrophobic surface: 357.094	Hydrophilic surface: 140.413

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.