MMsINC Database Search


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MMsINC code: MMs02290700

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O1Cc2c(nc(nc2)NCCC(O)=O)-c2c1cccc2

InChI:

InChI=1/C14H13N3O3/c18-12(19)5-6-15-14-16-7-9-8-20-11-4-2-1-3-10(11)13(9)17-14/h1-4,7H,5-6,8H2,(H,18,19)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6927 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.13166	SlogP: 2.189	Reactive groups: 0

Topological Properties
Globularity: 0.0115706	Sterimol/B1: 2.49669	Sterimol/B2: 2.53971	Sterimol/B3: 2.65154
Sterimol/B4: 7.19353	Sterimol/L: 16.8234

Surface and Volume Properties
Accessible surface: 501.404	Positive charged surface: 336.757	Negative charged surface: 159.926	Volume: 246
Hydrophobic surface: 322.813	Hydrophilic surface: 178.591

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02290701
NCID-ZINC01651211