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MMsINC code: MMs01786267

Type: Ionized
Formula: C₉H₁₅N₄O₃+

SMILES:

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

InChI:

InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.7543 kcal/mol

Physical Properties
Molecular Weight: 227.244 g/mol	logS: -0.13041	SlogP: -3.76203	Reactive groups: 0

Topological Properties
Globularity: 0.0491197	Sterimol/B1: 2.84179	Sterimol/B2: 3.51745	Sterimol/B3: 3.93112
Sterimol/B4: 4.70515	Sterimol/L: 14.1795

Surface and Volume Properties
Accessible surface: 448.883	Positive charged surface: 361.227	Negative charged surface: 87.656	Volume: 208
Hydrophobic surface: 163.506	Hydrophilic surface: 285.377

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:

MMs01786266
IBS-ZINC02105896