MMsINC Database Search


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MMsINC code: MMs02290703

Type: Ionized
Formula: C₁₅H₁₄N₃O₃-

SMILES:

O1Cc2c(nc(nc2)NCCCC(=O)[O-])-c2c1cccc2

InChI:

InChI=1/C15H15N3O3/c19-13(20)6-3-7-16-15-17-8-10-9-21-12-5-2-1-4-11(12)14(10)18-15/h1-2,4-5,8H,3,6-7,9H2,(H,19,20)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7912 kcal/mol

Physical Properties
Molecular Weight: 284.295 g/mol	logS: -3.59388	SlogP: 1.2444	Reactive groups: 0

Topological Properties
Globularity: 0.0117701	Sterimol/B1: 2.52011	Sterimol/B2: 2.53262	Sterimol/B3: 2.56431
Sterimol/B4: 7.42855	Sterimol/L: 17.5218

Surface and Volume Properties
Accessible surface: 524.137	Positive charged surface: 341.244	Negative charged surface: 177.509	Volume: 262.125
Hydrophobic surface: 347.78	Hydrophilic surface: 176.357

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02290702
NCID-ZINC01651212