MMsINC Database Search


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MMsINC code: MMs03364913

Type: Ionized
Formula: C₁₃H₂₀N₅O₄+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/NC(=O)C(N1CC[NH+](CC1)C)C

InChI:

InChI=1/C13H19N5O4/c1-10(17-7-5-16(2)6-8-17)13(19)15-14-9-11-3-4-12(22-11)18(20)21/h3-4,9-10H,5-8H2,1-2H3,(H,15,19)/p+1/b14-9-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.7 kcal/mol

Physical Properties
Molecular Weight: 310.334 g/mol	logS: -2.87075	SlogP: -1.1433	Reactive groups: 0

Topological Properties
Globularity: 0.0546051	Sterimol/B1: 2.49347	Sterimol/B2: 3.19238	Sterimol/B3: 4.53502
Sterimol/B4: 6.09603	Sterimol/L: 16.8388

Surface and Volume Properties
Accessible surface: 554.939	Positive charged surface: 383.899	Negative charged surface: 171.039	Volume: 286.375
Hydrophobic surface: 329.883	Hydrophilic surface: 225.056

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

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Parent related molecule:

MMs03364912
PUBCHEM-ZINC05734653