MMsINC Database Search


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MMsINC code: MMs03671897

Type: Neutral
Formula: C₁₃H₁₃N₅O₃

SMILES:

O=C(NNC(=C)c1cc([N+](=O)[O-])ccc1)c1n(ncc1)C

InChI:

InChI=1/C13H13N5O3/c1-9(10-4-3-5-11(8-10)18(20)21)15-16-13(19)12-6-7-14-17(12)2/h3-8,15H,1H2,2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3192 kcal/mol

Physical Properties
Molecular Weight: 287.279 g/mol	logS: -2.83118	SlogP: 1.5928	Reactive groups: 1

Topological Properties
Globularity: 0.00366981	Sterimol/B1: 2.4251	Sterimol/B2: 2.53823	Sterimol/B3: 2.76463
Sterimol/B4: 5.9206	Sterimol/L: 16.8104

Surface and Volume Properties
Accessible surface: 510.461	Positive charged surface: 266.087	Negative charged surface: 244.374	Volume: 254.875
Hydrophobic surface: 320.711	Hydrophilic surface: 189.75

Pharmacophoric Properties
Hydrogen bond donors: 2	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.