MMsINC Database Search


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MMsINC code: MMs02238039

Type: Ionized
Formula: C₆H₁₁N₄O₂+

SMILES:

O=[N+]([O-])c1[nH]c(cn1)C[NH+](C)C

InChI:

InChI=1/C6H10N4O2/c1-9(2)4-5-3-7-6(8-5)10(11)12/h3H,4H2,1-2H3,(H,7,8)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2689 kcal/mol

Physical Properties
Molecular Weight: 171.18 g/mol	logS: -1.38105	SlogP: -0.7712	Reactive groups: 0

Topological Properties
Globularity: 0.113464	Sterimol/B1: 2.61356	Sterimol/B2: 3.12613	Sterimol/B3: 3.20193
Sterimol/B4: 4.82784	Sterimol/L: 11.7743

Surface and Volume Properties
Accessible surface: 361.749	Positive charged surface: 256.453	Negative charged surface: 105.297	Volume: 157.25
Hydrophobic surface: 161.26	Hydrophilic surface: 200.489

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

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:

MMs02238038
NCID-ZINC01580435