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MMsINC code: MMs02506102

Type: Ionized
Formula: C₁₀H₁₈N₄O₃+2

SMILES:

O1C(C[NH3+])C([NH3+])CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H16N4O3/c1-5-4-14(10(16)13-9(5)15)8-2-6(12)7(3-11)17-8/h4,6-8H,2-3,11-12H2,1H3,(H,13,15,16)/p+2/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.649092 kcal/mol

Physical Properties
Molecular Weight: 242.279 g/mol	logS: -0.03193	SlogP: -2.5906	Reactive groups: 0

Topological Properties
Globularity: 0.116625	Sterimol/B1: 2.75204	Sterimol/B2: 3.46185	Sterimol/B3: 3.55081
Sterimol/B4: 5.83883	Sterimol/L: 12.6743

Surface and Volume Properties
Accessible surface: 446.599	Positive charged surface: 346.144	Negative charged surface: 100.454	Volume: 224.5
Hydrophobic surface: 215.238	Hydrophilic surface: 231.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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:

MMs02506101
NCID-ZINC05843107