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MMsINC code: MMs03204318

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C)CC(N)C(O)=O)C

InChI:

InChI=1/C10H13N5O4/c1-14-5(3-4(11)9(17)18)12-7-6(14)8(16)13-10(19)15(7)2/h4H,3,11H2,1-2H3,(H,17,18)(H,13,16,19)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.28035 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -0.34837	SlogP: -0.96673	Reactive groups: 0

Topological Properties
Globularity: 0.0558267	Sterimol/B1: 2.28905	Sterimol/B2: 2.51289	Sterimol/B3: 3.73256
Sterimol/B4: 6.80536	Sterimol/L: 13.5109

Surface and Volume Properties
Accessible surface: 450.72	Positive charged surface: 315.8	Negative charged surface: 134.92	Volume: 226.25
Hydrophobic surface: 180.864	Hydrophilic surface: 269.856

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03204319
PUBCHEM-ZINC05116598