MMsINC Database Search


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MMsINC code: MMs02665533

Type: Neutral
Formula: C₁₄H₁₆N₄O₃

SMILES:

O=C(Nc1ccccc1CC)c1nn(cc1[N+](=O)[O-])CC

InChI:

InChI=1/C14H16N4O3/c1-3-10-7-5-6-8-11(10)15-14(19)13-12(18(20)21)9-17(4-2)16-13/h5-9H,3-4H2,1-2H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1578 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -3.63097	SlogP: 2.89227	Reactive groups: 0

Topological Properties
Globularity: 0.0511552	Sterimol/B1: 2.40215	Sterimol/B2: 3.22307	Sterimol/B3: 3.30418
Sterimol/B4: 8.73879	Sterimol/L: 14.2821

Surface and Volume Properties
Accessible surface: 525.935	Positive charged surface: 307.308	Negative charged surface: 218.627	Volume: 267.75
Hydrophobic surface: 353.308	Hydrophilic surface: 172.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.