MMsINC Database Search


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MMsINC code: MMs01672405

Type: Tautomer
Formula: C₁₃H₁₄N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)c1[nH]ccc1)C

InChI:

InChI=1/C13H13N5O3/c1-16-11-10(12(20)17(2)13(16)21)18(7-15-11)6-9(19)8-4-3-5-14-8/h3-5,7,14H,6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9095 kcal/mol

Physical Properties
Molecular Weight: 288.287 g/mol	logS: -1.35933	SlogP: 0.4214	Reactive groups: 0

Topological Properties
Globularity: 0.0732395	Sterimol/B1: 3.12486	Sterimol/B2: 3.82096	Sterimol/B3: 3.97236
Sterimol/B4: 6.16639	Sterimol/L: 14.7423

Surface and Volume Properties
Accessible surface: 500.356	Positive charged surface: 362.711	Negative charged surface: 137.645	Volume: 259.375
Hydrophobic surface: 290.403	Hydrophilic surface: 209.953

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

MMs01672404
ENAMINE-ZINC06552595