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MMsINC code: MMs02265292

Type: Ionized
Formula: C₁₄H₁₃N₄O₄-

SMILES:

O=C(NC(CCC(=O)N)C(=O)[O-])c1nc2c(nc1)cccc2

InChI:

InChI=1/C14H14N4O4/c15-12(19)6-5-10(14(21)22)18-13(20)11-7-16-8-3-1-2-4-9(8)17-11/h1-4,7,10H,5-6H2,(H2,15,19)(H,18,20)(H,21,22)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1831 kcal/mol

Physical Properties
Molecular Weight: 301.282 g/mol	logS: -1.60167	SlogP: -1.2564	Reactive groups: 0

Topological Properties
Globularity: 0.0942395	Sterimol/B1: 3.0389	Sterimol/B2: 4.1522	Sterimol/B3: 4.41965
Sterimol/B4: 5.67129	Sterimol/L: 14.9069

Surface and Volume Properties
Accessible surface: 527.561	Positive charged surface: 307.105	Negative charged surface: 220.456	Volume: 266.5
Hydrophobic surface: 256.982	Hydrophilic surface: 270.579

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02265291
NCID-ZINC01615675