MMsINC Database Search


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MMsINC code: MMs02002060

Type: Neutral
Formula: C₂₁H₁₇N₄O₃+

SMILES:

O=C(Nc1[n+]2c([nH]c1-c1ccccc1)cc(cc2)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C21H16N4O3/c1-14-11-12-24-18(13-14)22-19(15-7-3-2-4-8-15)20(24)23-21(26)16-9-5-6-10-17(16)25(27)28/h2-13H,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.401 kcal/mol

Physical Properties
Molecular Weight: 373.392 g/mol	logS: -7.52348	SlogP: 3.88932	Reactive groups: 0

Topological Properties
Globularity: 0.108443	Sterimol/B1: 3.57524	Sterimol/B2: 3.7396	Sterimol/B3: 5.13662
Sterimol/B4: 7.86929	Sterimol/L: 15.7288

Surface and Volume Properties
Accessible surface: 605.339	Positive charged surface: 340.839	Negative charged surface: 264.5	Volume: 343.875
Hydrophobic surface: 462.216	Hydrophilic surface: 143.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.