MMsINC Database Search


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MMsINC code: MMs01883347

Type: Ionized
Formula: C₁₆H₁₄N₃O₃-

SMILES:

o1c2c(nc(nc2N2CCCC2C(=O)[O-])C)c2c1cccc2

InChI:

InChI=1/C16H15N3O3/c1-9-17-13-10-5-2-3-7-12(10)22-14(13)15(18-9)19-8-4-6-11(19)16(20)21/h2-3,5,7,11H,4,6,8H2,1H3,(H,20,21)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6087 kcal/mol

Physical Properties
Molecular Weight: 296.306 g/mol	logS: -4.58818	SlogP: 1.40312	Reactive groups: 0

Topological Properties
Globularity: 0.0428484	Sterimol/B1: 2.0764	Sterimol/B2: 3.00347	Sterimol/B3: 4.11132
Sterimol/B4: 8.86656	Sterimol/L: 14.2037

Surface and Volume Properties
Accessible surface: 507.961	Positive charged surface: 314.257	Negative charged surface: 189.592	Volume: 270.375
Hydrophobic surface: 395.619	Hydrophilic surface: 112.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01883346
IBS-ZINC04301582