MMsINC Database Search


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MMsINC code: MMs02795849

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

OC(=O)c1c2c(ncnc2NCc2ccccc2)ccc1

InChI:

InChI=1/C16H13N3O2/c20-16(21)12-7-4-8-13-14(12)15(19-10-18-13)17-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9989 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.97944	SlogP: 3.2065	Reactive groups: 0

Topological Properties
Globularity: 0.0792662	Sterimol/B1: 3.6104	Sterimol/B2: 3.63567	Sterimol/B3: 3.9669
Sterimol/B4: 6.02157	Sterimol/L: 14.5078

Surface and Volume Properties
Accessible surface: 483.144	Positive charged surface: 293.564	Negative charged surface: 184.433	Volume: 259.125
Hydrophobic surface: 342.764	Hydrophilic surface: 140.38

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02795850
PUBCHEM-ZINC01292939