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MMsINC code: MMs01514059

Type: Ionized
Formula: C₁₅H₁₆N₃O₄-

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)[O-])CC(=O)NC(CC)C

InChI:

InChI=1/C15H17N3O4/c1-3-9(2)16-12(19)8-18-14(20)11-7-5-4-6-10(11)13(17-18)15(21)22/h4-7,9H,3,8H2,1-2H3,(H,16,19)(H,21,22)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2049 kcal/mol

Physical Properties
Molecular Weight: 302.31 g/mol	logS: -3.37051	SlogP: -0.4889	Reactive groups: 0

Topological Properties
Globularity: 0.195071	Sterimol/B1: 2.35946	Sterimol/B2: 2.54627	Sterimol/B3: 6.45351
Sterimol/B4: 6.83769	Sterimol/L: 13.7146

Surface and Volume Properties
Accessible surface: 503.07	Positive charged surface: 284.467	Negative charged surface: 218.603	Volume: 278.375
Hydrophobic surface: 307.904	Hydrophilic surface: 195.166

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

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Parent related molecule:

MMs01514058
ENAMINE-ZINC03571579