MMsINC Database Search


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MMsINC code: MMs03480104

Type: Neutral
Formula: C₁₂H₁₃N₅O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C\C=N\N1CCN(C(=O)NC)C1=O

InChI:

InChI=1/C12H13N5O5/c1-13-11(18)15-7-8-16(12(15)19)14-6-2-3-9-4-5-10(22-9)17(20)21/h2-6H,7-8H2,1H3,(H,13,18)/b3-2+,14-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0752 kcal/mol

Physical Properties
Molecular Weight: 307.266 g/mol	logS: -3.13574	SlogP: 1.2638	Reactive groups: 0

Topological Properties
Globularity: 0.00573279	Sterimol/B1: 2.42382	Sterimol/B2: 2.46188	Sterimol/B3: 4.27366
Sterimol/B4: 4.64838	Sterimol/L: 19.755

Surface and Volume Properties
Accessible surface: 559.975	Positive charged surface: 330.535	Negative charged surface: 229.44	Volume: 261.625
Hydrophobic surface: 323.099	Hydrophilic surface: 236.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.