MMsINC Database Search


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MMsINC code: MMs02456644

Type: Ionized
Formula: C₇H₁₅N₄O₃+

SMILES:

O1C(CN=[N+]=[N-])C(O)C([NH3+])CC1OC

InChI:

InChI=1/C7H14N4O3/c1-13-6-2-4(8)7(12)5(14-6)3-10-11-9/h4-7,12H,2-3,8H2,1H3/p+1/t4-,5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2187 kcal/mol

Physical Properties
Molecular Weight: 203.222 g/mol	logS: 0.26229	SlogP: -0.9705	Reactive groups: 1

Topological Properties
Globularity: 0.139527	Sterimol/B1: 2.3339	Sterimol/B2: 2.93947	Sterimol/B3: 3.18376
Sterimol/B4: 7.06613	Sterimol/L: 11.2003

Surface and Volume Properties
Accessible surface: 389.957	Positive charged surface: 288.708	Negative charged surface: 101.249	Volume: 186.625
Hydrophobic surface: 202.788	Hydrophilic surface: 187.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02456643
NCID-ZINC05373122