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MMsINC code: MMs01605492

Type: Neutral
Formula: C₁₅H₁₁N₆O₃+

SMILES:

O=C1N=C(Nc2c1cc([N+](=O)[O-])cc2)Nc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C15H10N6O3/c22-13-9-7-8(21(23)24)5-6-10(9)16-15(19-13)20-14-17-11-3-1-2-4-12(11)18-14/h1-7H,(H3,16,17,18,19,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.23163 kcal/mol

Physical Properties
Molecular Weight: 323.292 g/mol	logS: -5.64381	SlogP: 1.924	Reactive groups: 0

Topological Properties
Globularity: 1.97643e-08	Sterimol/B1: 2.09748	Sterimol/B2: 2.09762	Sterimol/B3: 3.97985
Sterimol/B4: 4.49133	Sterimol/L: 18.1991

Surface and Volume Properties
Accessible surface: 527.807	Positive charged surface: 283.117	Negative charged surface: 244.69	Volume: 275.625
Hydrophobic surface: 280.459	Hydrophilic surface: 247.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs01605493
ENAMINE-ZINC05266874