MMsINC Database Search


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MMsINC code: MMs00671104

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O(C)c1ccccc1NC(=O)Cn1cncc1-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H16N4O4/c1-26-17-5-3-2-4-15(17)20-18(23)11-21-12-19-10-16(21)13-6-8-14(9-7-13)22(24)25/h2-10,12H,11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.105 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -5.11533	SlogP: 3.372	Reactive groups: 0

Topological Properties
Globularity: 0.112959	Sterimol/B1: 2.39078	Sterimol/B2: 4.41833	Sterimol/B3: 5.70395
Sterimol/B4: 7.95712	Sterimol/L: 14.0625

Surface and Volume Properties
Accessible surface: 590.535	Positive charged surface: 356.547	Negative charged surface: 233.988	Volume: 316.5
Hydrophobic surface: 453.381	Hydrophilic surface: 137.154

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.