MMsINC Database Search


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MMsINC code: MMs02210305

Type: Neutral
Formula: C₁₅H₁₁N₅O₄

SMILES:

O=C/1N(c2c(cc([N+](=O)[O-])cc2)\C\1=N/NC(=O)c1cccnc1)C

InChI:

InChI=1/C15H11N5O4/c1-19-12-5-4-10(20(23)24)7-11(12)13(15(19)22)17-18-14(21)9-3-2-6-16-8-9/h2-8H,1H3,(H,18,21)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.133 kcal/mol

Physical Properties
Molecular Weight: 325.284 g/mol	logS: -3.61398	SlogP: 1.1003	Reactive groups: 0

Topological Properties
Globularity: 0.00265407	Sterimol/B1: 2.0799	Sterimol/B2: 2.10271	Sterimol/B3: 2.51312
Sterimol/B4: 9.0752	Sterimol/L: 16.9479

Surface and Volume Properties
Accessible surface: 539.029	Positive charged surface: 304.799	Negative charged surface: 234.23	Volume: 278
Hydrophobic surface: 343.768	Hydrophilic surface: 195.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.