MMsINC Database Search


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MMsINC code: MMs00180522

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O(C)c1ccc(cc1)-c1n(C)c(nc1)NC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H16N4O4/c1-21-16(12-6-8-15(26-2)9-7-12)11-19-18(21)20-17(23)13-4-3-5-14(10-13)22(24)25/h3-11H,1-2H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.756 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -5.69063	SlogP: 3.6154	Reactive groups: 0

Topological Properties
Globularity: 0.00538729	Sterimol/B1: 2.26731	Sterimol/B2: 2.8518	Sterimol/B3: 3.06458
Sterimol/B4: 6.16287	Sterimol/L: 20.9991

Surface and Volume Properties
Accessible surface: 596.344	Positive charged surface: 348.881	Negative charged surface: 247.464	Volume: 320.875
Hydrophobic surface: 437.217	Hydrophilic surface: 159.127

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.