MMsINC Database Search


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MMsINC code: MMs02107146

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O(c1cc(ccc1)C(=O)\C=C\N(C)C)c1ncccn1

InChI:

InChI=1/C15H15N3O2/c1-18(2)10-7-14(19)12-5-3-6-13(11-12)20-15-16-8-4-9-17-15/h3-11H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2188 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.14756	SlogP: 2.5269	Reactive groups: 1

Topological Properties
Globularity: 0.0425362	Sterimol/B1: 3.01186	Sterimol/B2: 3.68487	Sterimol/B3: 4.60875
Sterimol/B4: 4.6416	Sterimol/L: 16.7659

Surface and Volume Properties
Accessible surface: 525.363	Positive charged surface: 372.717	Negative charged surface: 152.646	Volume: 265
Hydrophobic surface: 462.279	Hydrophilic surface: 63.084

Pharmacophoric Properties
Hydrogen bond donors: 0	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.