MMsINC Database Search


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MMsINC code: MMs01185706

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

SMILES:

O1CCCC1Cn1c2c(nc1CNC(=O)C)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C16H19N3O4/c1-10(20)17-8-15-18-13-7-11(16(21)22)4-5-14(13)19(15)9-12-3-2-6-23-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,17,20)(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.995 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -2.60877	SlogP: 0.7477	Reactive groups: 0

Topological Properties
Globularity: 0.109793	Sterimol/B1: 2.15437	Sterimol/B2: 3.13808	Sterimol/B3: 4.71396
Sterimol/B4: 7.63154	Sterimol/L: 14.7565

Surface and Volume Properties
Accessible surface: 529.523	Positive charged surface: 328.533	Negative charged surface: 200.99	Volume: 295.25
Hydrophobic surface: 359.82	Hydrophilic surface: 169.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01185705
COMGENEX-ZINC06690363