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MMsINC code: MMs02087892

Type: Neutral
Formula: C₁₂H₁₇N₃O₄

SMILES:

OC(CNC(CC(=O)Nc1cccnc1)C(O)=O)C

InChI:

InChI=1/C12H17N3O4/c1-8(16)6-14-10(12(18)19)5-11(17)15-9-3-2-4-13-7-9/h2-4,7-8,10,14,16H,5-6H2,1H3,(H,15,17)(H,18,19)/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.207 kcal/mol

Physical Properties
Molecular Weight: 267.285 g/mol	logS: -0.0982	SlogP: -0.1662	Reactive groups: 0

Topological Properties
Globularity: 0.0836855	Sterimol/B1: 2.30026	Sterimol/B2: 3.21448	Sterimol/B3: 3.71576
Sterimol/B4: 8.30984	Sterimol/L: 14.011

Surface and Volume Properties
Accessible surface: 507.309	Positive charged surface: 361.659	Negative charged surface: 145.651	Volume: 246.75
Hydrophobic surface: 302.85	Hydrophilic surface: 204.459

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.