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MMsINC code: MMs01786137

Type: Ionized
Formula: C₁₄H₁₆N₃O₃-

SMILES:

O=C([O-])C(NC(=O)NCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C14H17N3O3/c1-9(13(18)19)17-14(20)15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,16H,6-7H2,1H3,(H,18,19)(H2,15,17,20)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.112 kcal/mol

Physical Properties
Molecular Weight: 274.3 g/mol	logS: -2.3071	SlogP: 0.14797	Reactive groups: 1

Topological Properties
Globularity: 0.0304832	Sterimol/B1: 2.40385	Sterimol/B2: 3.48284	Sterimol/B3: 3.77572
Sterimol/B4: 6.197	Sterimol/L: 16.4932

Surface and Volume Properties
Accessible surface: 515.34	Positive charged surface: 310.944	Negative charged surface: 200.14	Volume: 261.75
Hydrophobic surface: 312.081	Hydrophilic surface: 203.259

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

MMs01786136
IBS-ZINC02105433