MMsINC Database Search


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MMsINC code: MMs02862005

Type: Neutral
Formula: C₁₅H₁₆N₆O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)N\N=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C15H16N6O4/c1-20(2)12-5-3-11(4-6-12)9-16-18-15(22)19-17-10-13-7-8-14(25-13)21(23)24/h3-10H,1-2H3,(H2,18,19,22)/b16-9+,17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.946 kcal/mol

Physical Properties
Molecular Weight: 344.331 g/mol	logS: -4.39908	SlogP: 1.921	Reactive groups: 0

Topological Properties
Globularity: 0.0091245	Sterimol/B1: 2.88415	Sterimol/B2: 3.03382	Sterimol/B3: 3.92632
Sterimol/B4: 6.22803	Sterimol/L: 20.5889

Surface and Volume Properties
Accessible surface: 627.529	Positive charged surface: 378.529	Negative charged surface: 249	Volume: 307.5
Hydrophobic surface: 373.594	Hydrophilic surface: 253.935

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.