MMsINC Database Search


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MMsINC code: MMs00100920

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(CCCC(=O)Nc2nc(ccc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H17N3O3/c1-12-6-4-9-15(19-12)20-16(22)10-5-11-21-17(23)13-7-2-3-8-14(13)18(21)24/h2-4,6-9H,5,10-11H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8682 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.38136	SlogP: 2.40492	Reactive groups: 0

Topological Properties
Globularity: 0.0443997	Sterimol/B1: 1.99699	Sterimol/B2: 3.87596	Sterimol/B3: 4.11601
Sterimol/B4: 7.02254	Sterimol/L: 18.2231

Surface and Volume Properties
Accessible surface: 591.716	Positive charged surface: 361.08	Negative charged surface: 230.636	Volume: 305.875
Hydrophobic surface: 458.544	Hydrophilic surface: 133.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.