MMsINC Database Search


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MMsINC code: MMs02684766

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H15N3O4/c1-11(22)20-16(13-4-7-14(8-5-13)21(24)25)15-9-6-12-3-2-10-19-17(12)18(15)23/h2-10,16,23H,1H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6444 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.32309	SlogP: 3.1696	Reactive groups: 0

Topological Properties
Globularity: 0.192723	Sterimol/B1: 2.24693	Sterimol/B2: 3.78265	Sterimol/B3: 4.07443
Sterimol/B4: 10.0722	Sterimol/L: 14.5822

Surface and Volume Properties
Accessible surface: 555.556	Positive charged surface: 287.449	Negative charged surface: 262.451	Volume: 303.125
Hydrophobic surface: 383.529	Hydrophilic surface: 172.027

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.