MMsINC Database Search


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MMsINC code: MMs00524479

Type: Neutral
Formula: C₁₃H₁₃N₅O₄

SMILES:

O=C(N)c1ccccc1NC(=O)c1nn(cc1[N+](=O)[O-])CC

InChI:

InChI=1/C13H13N5O4/c1-2-17-7-10(18(21)22)11(16-17)13(20)15-9-6-4-3-5-8(9)12(14)19/h3-7H,2H2,1H3,(H2,14,19)(H,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8472 kcal/mol

Physical Properties
Molecular Weight: 303.278 g/mol	logS: -3.2074	SlogP: 1.4288	Reactive groups: 0

Topological Properties
Globularity: 0.0274855	Sterimol/B1: 2.69129	Sterimol/B2: 2.95927	Sterimol/B3: 3.3514
Sterimol/B4: 8.07938	Sterimol/L: 14.3287

Surface and Volume Properties
Accessible surface: 513.135	Positive charged surface: 298.477	Negative charged surface: 214.658	Volume: 259.25
Hydrophobic surface: 269.698	Hydrophilic surface: 243.437

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

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Ions/Tautomers related molecules: no related molecules available.