MMsINC Database Search


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MMsINC code: MMs02388775

Type: Ionized
Formula: C₁₄H₁₂N₃O₃-

SMILES:

O1Cc2c(nc(nc2)N(CC(=O)[O-])C)-c2c1cccc2

InChI:

InChI=1/C14H13N3O3/c1-17(7-12(18)19)14-15-6-9-8-20-11-5-3-2-4-10(11)13(9)16-14/h2-6H,7-8H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8178 kcal/mol

Physical Properties
Molecular Weight: 270.268 g/mol	logS: -3.64114	SlogP: 0.4885	Reactive groups: 0

Topological Properties
Globularity: 0.0344631	Sterimol/B1: 2.42481	Sterimol/B2: 2.8337	Sterimol/B3: 3.49856
Sterimol/B4: 6.91919	Sterimol/L: 13.984

Surface and Volume Properties
Accessible surface: 471.658	Positive charged surface: 307.765	Negative charged surface: 158.778	Volume: 246.375
Hydrophobic surface: 341.565	Hydrophilic surface: 130.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02388774
NCID-ZINC04489521