MMsINC Database Search


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MMsINC code: MMs00343796

Type: Neutral
Formula: C₁₆H₁₄N₄O₄

SMILES:

O=C1NC(=O)NC(\C=C\c2c3c([nH]c2)c(ccc3)CC)=C1[N+](=O)[O-]

InChI:

InChI=1/C16H14N4O4/c1-2-9-4-3-5-11-10(8-17-13(9)11)6-7-12-14(20(23)24)15(21)19-16(22)18-12/h3-8,17H,2H2,1H3,(H2,18,19,21,22)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0121 kcal/mol

Physical Properties
Molecular Weight: 326.312 g/mol	logS: -4.77742	SlogP: 2.07117	Reactive groups: 1

Topological Properties
Globularity: 0.014481	Sterimol/B1: 2.15174	Sterimol/B2: 3.52151	Sterimol/B3: 3.79556
Sterimol/B4: 6.29549	Sterimol/L: 16.2508

Surface and Volume Properties
Accessible surface: 540.333	Positive charged surface: 260.657	Negative charged surface: 274.017	Volume: 284.375
Hydrophobic surface: 259.038	Hydrophilic surface: 281.295

Pharmacophoric Properties
Hydrogen bond donors: 3	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.