MMsINC Database Search


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MMsINC code: MMs02054768

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1N(CC(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)C1)c1ccccc1

InChI:

InChI=1/C18H17N3O4/c1-12-7-8-13(9-16(12)21(24)25)18(23)19-14-10-17(22)20(11-14)15-5-3-2-4-6-15/h2-9,14H,10-11H2,1H3,(H,19,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6586 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.40291	SlogP: 2.43852	Reactive groups: 0

Topological Properties
Globularity: 0.0590295	Sterimol/B1: 2.30203	Sterimol/B2: 3.59145	Sterimol/B3: 3.83893
Sterimol/B4: 7.15363	Sterimol/L: 17.2789

Surface and Volume Properties
Accessible surface: 583.103	Positive charged surface: 298.884	Negative charged surface: 284.219	Volume: 311.125
Hydrophobic surface: 439.772	Hydrophilic surface: 143.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.