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MMsINC code: MMs02346372

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

OC(=O)CCC(=O)NNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H15N3O4/c18-12(5-6-14(20)21)16-17-13(19)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,15H,5-7H2,(H,16,18)(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0487 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -1.92655	SlogP: 0.72257	Reactive groups: 0

Topological Properties
Globularity: 0.0446912	Sterimol/B1: 2.47561	Sterimol/B2: 2.93803	Sterimol/B3: 3.96561
Sterimol/B4: 6.81146	Sterimol/L: 18.1059

Surface and Volume Properties
Accessible surface: 541.247	Positive charged surface: 325.988	Negative charged surface: 211.649	Volume: 263.75
Hydrophobic surface: 296.982	Hydrophilic surface: 244.265

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02346373
NCID-ZINC01721740