MMsINC Database Search


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MMsINC code: MMs01081749

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.553 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -4.42669	SlogP: 2.8238	Reactive groups: 0

Topological Properties
Globularity: 0.00239302	Sterimol/B1: 2.37447	Sterimol/B2: 2.37466	Sterimol/B3: 3.2578
Sterimol/B4: 5.15058	Sterimol/L: 17.7965

Surface and Volume Properties
Accessible surface: 505.947	Positive charged surface: 308.89	Negative charged surface: 197.056	Volume: 250.625
Hydrophobic surface: 400.356	Hydrophilic surface: 105.591

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.