MMsINC Database Search


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MMsINC code: MMs02453283

Type: Neutral
Formula: C₁₅H₁₄N₄O₅

SMILES:

Oc1ccc(cc1N=Nc1ccc([N+](=O)[O-])cc1)CC(N)C(O)=O

InChI:

InChI=1/C15H14N4O5/c16-12(15(21)22)7-9-1-6-14(20)13(8-9)18-17-10-2-4-11(5-3-10)19(23)24/h1-6,8,12,20H,7,16H2,(H,21,22)/b18-17+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.345 kcal/mol

Physical Properties
Molecular Weight: 330.3 g/mol	logS: -3.42819	SlogP: 2.67017	Reactive groups: 0

Topological Properties
Globularity: 0.0239554	Sterimol/B1: 2.65132	Sterimol/B2: 3.70156	Sterimol/B3: 3.96487
Sterimol/B4: 7.09727	Sterimol/L: 17.3586

Surface and Volume Properties
Accessible surface: 571.323	Positive charged surface: 296.041	Negative charged surface: 275.282	Volume: 284.5
Hydrophobic surface: 302.643	Hydrophilic surface: 268.68

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.