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MMsINC code: MMs01444742

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(=O)NC(C(O)=O)C

InChI:

InChI=1/C14H15N3O4/c1-8(14(20)21)15-12(18)7-6-11-16-10-5-3-2-4-9(10)13(19)17-11/h2-5,8H,6-7H2,1H3,(H,15,18)(H,20,21)(H,16,17,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0412 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.45091	SlogP: 0.8295	Reactive groups: 0

Topological Properties
Globularity: 0.0273794	Sterimol/B1: 2.15901	Sterimol/B2: 3.93321	Sterimol/B3: 4.06216
Sterimol/B4: 5.19021	Sterimol/L: 16.8304

Surface and Volume Properties
Accessible surface: 527.697	Positive charged surface: 333.617	Negative charged surface: 194.08	Volume: 260.625
Hydrophobic surface: 293.353	Hydrophilic surface: 234.344

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01444743
ENAMINE-ZINC03442007