MMsINC Database Search


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MMsINC code: MMs01773538

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O=C1c2c(N(CNc3ncc(cc3)C)C1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2479 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -2.44462	SlogP: 1.98892	Reactive groups: 0

Topological Properties
Globularity: 0.0732915	Sterimol/B1: 2.66871	Sterimol/B2: 4.03753	Sterimol/B3: 4.27957
Sterimol/B4: 4.69624	Sterimol/L: 15.3911

Surface and Volume Properties
Accessible surface: 481.82	Positive charged surface: 290.983	Negative charged surface: 190.837	Volume: 252.375
Hydrophobic surface: 349.185	Hydrophilic surface: 132.635

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.