MMsINC Database Search


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MMsINC code: MMs01851352

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O=C\1N(C)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CCC)cccc2

InChI:

InChI=1/C17H17N3O3/c1-3-8-20-10-11(12-6-4-5-7-14(12)20)9-13-15(21)18-17(23)19(2)16(13)22/h4-7,9-10H,3,8H2,1-2H3,(H,18,21,23)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1502 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.418	SlogP: 2.4093	Reactive groups: 0

Topological Properties
Globularity: 0.112814	Sterimol/B1: 2.34469	Sterimol/B2: 3.27539	Sterimol/B3: 4.81758
Sterimol/B4: 9.25862	Sterimol/L: 13.8888

Surface and Volume Properties
Accessible surface: 546.036	Positive charged surface: 350.767	Negative charged surface: 189.659	Volume: 291.75
Hydrophobic surface: 383.093	Hydrophilic surface: 162.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.