MMsINC Database Search


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MMsINC code: MMs01667033

Type: Neutral
Formula: C₁₇H₁₈N₄O₄

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CNc1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C17H18N4O4/c1-11-15(4-3-5-16(11)21(24)25)18-10-17(23)20-14-8-6-13(7-9-14)19-12(2)22/h3-9,18H,10H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.586 kcal/mol

Physical Properties
Molecular Weight: 342.355 g/mol	logS: -4.33792	SlogP: 2.91222	Reactive groups: 0

Topological Properties
Globularity: 0.0159152	Sterimol/B1: 2.17354	Sterimol/B2: 2.98582	Sterimol/B3: 3.31592
Sterimol/B4: 6.51814	Sterimol/L: 20.4829

Surface and Volume Properties
Accessible surface: 597.279	Positive charged surface: 330.522	Negative charged surface: 266.757	Volume: 312
Hydrophobic surface: 420.593	Hydrophilic surface: 176.686

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.