MMsINC Database Search


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MMsINC code: MMs00477689

Type: Neutral
Formula: C₁₇H₁₃N₅O₃

SMILES:

O=C1N(c2c(-c3nn(Nc4ccc([N+](=O)[O-])cc4)cc13)cccc2)C

InChI:

InChI=1/C17H13N5O3/c1-20-15-5-3-2-4-13(15)16-14(17(20)23)10-21(19-16)18-11-6-8-12(9-7-11)22(24)25/h2-10,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6736 kcal/mol

Physical Properties
Molecular Weight: 335.323 g/mol	logS: -4.63999	SlogP: 2.9235	Reactive groups: 0

Topological Properties
Globularity: 0.0124527	Sterimol/B1: 2.58278	Sterimol/B2: 2.68611	Sterimol/B3: 3.81957
Sterimol/B4: 6.81483	Sterimol/L: 16.3798

Surface and Volume Properties
Accessible surface: 550.493	Positive charged surface: 285.233	Negative charged surface: 265.261	Volume: 293.375
Hydrophobic surface: 371.428	Hydrophilic surface: 179.065

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.