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MMsINC code: MMs03130714

Type: Ionized
Formula: C₈H₁₃N₄O₃+

SMILES:

O=C(NC(Cc1[nH+]c[nH]c1)C(=O)[O-])C[NH3+]

InChI:

InChI=1/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/p+1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.798405 kcal/mol

Physical Properties
Molecular Weight: 213.217 g/mol	logS: -0.24849	SlogP: -4.15213	Reactive groups: 0

Topological Properties
Globularity: 0.0433561	Sterimol/B1: 2.55829	Sterimol/B2: 3.40802	Sterimol/B3: 4.36396
Sterimol/B4: 4.63745	Sterimol/L: 13.5162

Surface and Volume Properties
Accessible surface: 419.342	Positive charged surface: 341.6	Negative charged surface: 77.7419	Volume: 188.625
Hydrophobic surface: 133.349	Hydrophilic surface: 285.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs03130713
PUBCHEM-ZINC04533504