MMsINC Database Search


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MMsINC code: MMs03309657

Type: Neutral
Formula: C₁₇H₁₅N₅O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C\c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C17H15N5O4/c1-2-20-11-12(14-5-3-4-6-16(14)20)10-18-19-15-8-7-13(21(23)24)9-17(15)22(25)26/h3-11,19H,2H2,1H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.808 kcal/mol

Physical Properties
Molecular Weight: 353.338 g/mol	logS: -5.09849	SlogP: 4.19	Reactive groups: 0

Topological Properties
Globularity: 0.0148452	Sterimol/B1: 2.09801	Sterimol/B2: 3.72196	Sterimol/B3: 4.33311
Sterimol/B4: 6.34906	Sterimol/L: 18.0265

Surface and Volume Properties
Accessible surface: 583.879	Positive charged surface: 259.79	Negative charged surface: 318.313	Volume: 315.625
Hydrophobic surface: 353.657	Hydrophilic surface: 230.222

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