MMsINC Database Search


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MMsINC code: MMs00766313

Type: Neutral
Formula: C₁₅H₁₄N₄O₄

SMILES:

O(\N=C(/N)\c1ncccc1)C(=O)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H14N4O4/c1-10(11-5-7-12(8-6-11)19(21)22)15(20)23-18-14(16)13-4-2-3-9-17-13/h2-10H,1H3,(H2,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.942 kcal/mol

Physical Properties
Molecular Weight: 314.301 g/mol	logS: -3.87648	SlogP: 1.957	Reactive groups: 0

Topological Properties
Globularity: 0.042966	Sterimol/B1: 2.12274	Sterimol/B2: 2.39494	Sterimol/B3: 4.55139
Sterimol/B4: 7.139	Sterimol/L: 17.8252

Surface and Volume Properties
Accessible surface: 556.562	Positive charged surface: 303.048	Negative charged surface: 253.514	Volume: 280.25
Hydrophobic surface: 344.388	Hydrophilic surface: 212.174

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