MMsINC Database Search


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MMsINC code: MMs02099269

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

OC=1C=CN(Cc2[nH]c3c(n2)cccc3)C(=O)C=1CC(OC)=O

InChI:

InChI=1/C16H15N3O4/c1-23-15(21)8-10-13(20)6-7-19(16(10)22)9-14-17-11-4-2-3-5-12(11)18-14/h2-7,20H,8-9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7129 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -2.57753	SlogP: 2.0604	Reactive groups: 1

Topological Properties
Globularity: 0.0822042	Sterimol/B1: 2.72248	Sterimol/B2: 3.8628	Sterimol/B3: 3.92869
Sterimol/B4: 7.02084	Sterimol/L: 16.8794

Surface and Volume Properties
Accessible surface: 553.559	Positive charged surface: 367.915	Negative charged surface: 185.645	Volume: 281.375
Hydrophobic surface: 410.386	Hydrophilic surface: 143.173

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.