MMsINC Database Search


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MMsINC code: MMs02020806

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C18H17N3O3/c1-11-8-14-9-13(6-7-16(14)20-11)10-19-18(22)15-4-3-5-17(12(15)2)21(23)24/h3-9,20H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9601 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.8529	SlogP: 3.88934	Reactive groups: 0

Topological Properties
Globularity: 0.052874	Sterimol/B1: 3.05227	Sterimol/B2: 3.61868	Sterimol/B3: 4.9633
Sterimol/B4: 5.41887	Sterimol/L: 18.6346

Surface and Volume Properties
Accessible surface: 578.548	Positive charged surface: 311.117	Negative charged surface: 261.611	Volume: 301.375
Hydrophobic surface: 444.948	Hydrophilic surface: 133.6

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