MMsINC Database Search


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MMsINC code: MMs01883697

Type: Neutral
Formula: C₁₆H₁₆N₆O₃

SMILES:

o1cccc1CNc1nc(nc(N)c1[N+](=O)[O-])NCc1ccccc1

InChI:

InChI=1/C16H16N6O3/c17-14-13(22(23)24)15(18-10-12-7-4-8-25-12)21-16(20-14)19-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H4,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1448 kcal/mol

Physical Properties
Molecular Weight: 340.343 g/mol	logS: -4.9034	SlogP: 3.317	Reactive groups: 0

Topological Properties
Globularity: 0.0556458	Sterimol/B1: 2.50036	Sterimol/B2: 3.61557	Sterimol/B3: 3.63217
Sterimol/B4: 8.29469	Sterimol/L: 17.2155

Surface and Volume Properties
Accessible surface: 615.807	Positive charged surface: 340.242	Negative charged surface: 275.565	Volume: 306.25
Hydrophobic surface: 393.598	Hydrophilic surface: 222.209

Pharmacophoric Properties
Hydrogen bond donors: 3	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.