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MMsINC code: MMs01514058

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

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)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8141 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -3.11006	SlogP: 0.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0547848	Sterimol/B1: 3.1663	Sterimol/B2: 3.68257	Sterimol/B3: 4.44304
Sterimol/B4: 6.14507	Sterimol/L: 15.5081

Surface and Volume Properties
Accessible surface: 547.66	Positive charged surface: 345.002	Negative charged surface: 202.657	Volume: 278.125
Hydrophobic surface: 327.717	Hydrophilic surface: 219.943

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01514059
ENAMINE-ZINC03571579